SklogWiki - User contributions [en]

MOSSNOHO Workshop 2009

2009-06-03T13:14:46Z

Cvega:

[[Image:log_mossnoho1.gif|300px|frameless|right]]
La reunión del Programa de Investigación [http://www.icmm.csic.es/mossnoho/ MOSSNOHO/MODELICO] 2009 se celebrará el día 16 de junio en la [http://www.ucm.es/info/ccquim/ Facultad de Ciencias Químicas] de la [http://www.ucm.es/ Universidad Complutense de Madrid]. Por favor, utilizad esta Wiki para completar/modificar los títulos de las charlas.

Aquí esta el programa '''preliminar'''. Las charlas son de 20 minutos más 10 minutos para preguntas.
==Horario de las charlas==
{| style="width:90%; height:85px" border="3"
|-
|Horario || Ponente || Titulo de la charla || Institución || Departamento/Grupo de investigación
|-
| 10:00-10:30 || [http://cab.inta.es/03_01_01_curriculum.php?lab_id=&laboratorio=&per_id=30&idioma=ESP Susanna Cuevas Manrubia] || ''Evolución y adaptación de poblaciones moleculares y virales de RNA'' || [http://cab.inta.es/ Centro de Astrobiología] || Grupo de Sistemas Evolutivos
|-
| 10:30-11:00 || José Maria Guil || ''Microcalorimetria de adsorción'' || [http://www.iqfr.csic.es/ CSIC Instituto de Química-Física "Rocasolano"] || [http://www.iqfr.csic.es/electroquimica/Departamento.htm Química-Física de Interfases y Electroquímica]
|-
| 11:00-11:30 || [http://www.icmm.csic.es/Teoria/basjav.htm José Antonio Verges] || ''Estadísticas cuánticas del transporte electrónico a través de sistemas desordenados'' || [http://www.icmm.csic.es/ CSIC Instituto de Ciencia de Materiales de Madrid] || [http://www.icmm.csic.es/Teoria/ Condensed Matter Theory]
|-
| 11:30-12:00 || '''Café''' || || ||
|-
| 12:00-12:30 || [http://cacharro.quim.ucm.es/ José Luis F. Abascal] || ''Propiedades del agua subenfriada'' || [http://www.ucm.es/ Universidad Complutense de Madrid] || [http://www.ucm.es/info/quifi/ Departamento de Química Física I]
|-
| 12:30-13:00 || [http://www.dmae.upm.es/bartolo.html Bartolome Luque] || || [http://www2.upm.es/institucional Universidad Politécnica de Madrid] || [http://www.dmae.upm.es/ Departamento Matemática Aplicada y Estadística]
|-
| 13:00-13:30 || Alfonso Paez || || [http://www.uam.es/ Universidad Autónoma de Madrid] || [http://www.uam.es/departamentos/ciencias/fisicateoricamateria/propia/fluidos.html Investigación en física estadística de líquidos complejos y biofísica]
|-
| 13:30-14:30 || '''Comida''' || || ||
|-
| 14:30-15:00 || [http://www.qft.iqfr.csic.es/personal/alberto/ Alberto Gallardo] || ''Modelado y simulación de adsorción en arcillas con pilares'' || [http://www.iqfr.csic.es/ CSIC Instituto de Química-Física "Rocasolano" ] || [http://www.qft.iqfr.csic.es/ Grupo de Química Física Teórica]
|-
| 15:00-15:30 || [http://oboe.quim.ucm.es/jfg.html Juan Freire] || || [http://www.uned.es/ Universidad Nacional de Educación a Distancia (UNED)] || [http://www.uned.es/dpto-fisicoquimica/index.htm Departamento de Ciencias y Técnicas Fisicoquímicas]
|-
| 15:30-16:00 || [http://emoles.quim.ucm.es/carlos.html Carlos Vega] || ''La importancia de los efectos cuánticos en el agua'' || [http://www.ucm.es/ Universidad Complutense de Madrid] || [http://emoles.quim.ucm.es/ Termodinámica Estadística de Fluidos Moleculares]
|-
| 16:00-16:30 || '''Café''' || || ||
|-
| 16:30-17:00 || [http://www.uam.es/personal_pdi/ciencias/rdelgado/ Rafael Delagado Buscalioni] || || [http://www.uam.es/ Universidad Autónoma de Madrid] || [http://www.uam.es/departamentos/ciencias/fisicateoricamateria/propia/ Departamento de Física Teórica de la Materia Condensada]
|-
| 17:00-17:30 || José A. Capitan || ''Cuasiecosistemas y la catástrofe de extinción'' || [http://www.uc3m.es/portal/page/portal/inicio Universidad Carlos III de Madrid] ||
|-
| 17:30-18:00 || [http://www.iem.csic.es/fmacro/fismacr_doc/fismacr_bio/tiberio.htm Tiberio Ezquerra] || || [http://www.ictp.csic.es/ CSIC Instituto de Ciencia y Tecnología de Polímeros] ||

|}
==Como llegar==
La [http://www.ucm.es/info/ccquim/ Facultad de Ciencias Químicas] se encuentra situada en el Campus de Moncloa de la UCM. [http://www.ucm.es/info/ccquim/pags.php?p=5 Mapa].
El workshop tendrá lugar en el salón de actos situado en el sotano del la biblioteca:
[[Image:UCM_salon_biblio.png|400px|frameless|center]]

[[Image:logo_sumaeducmadrid-org.jpg|300px|frameless|center]]

MOSSNOHO Workshop 2009

2009-06-03T13:13:49Z

Cvega:

[[Image:log_mossnoho1.gif|300px|frameless|right]]
La reunión del Programa de Investigación [http://www.icmm.csic.es/mossnoho/ MOSSNOHO] 2009 se celebrará el día 16 de junio en la [http://www.ucm.es/info/ccquim/ Facultad de Ciencias Químicas] de la [http://www.ucm.es/ Universidad Complutense de Madrid]. Por favor, utilizad esta Wiki para completar/modificar los títulos de las charlas.

Aquí esta el programa '''preliminar'''. Las charlas son de 20 minutos más 10 minutos para preguntas.
==Horario de las charlas==
{| style="width:90%; height:85px" border="3"
|-
|Horario || Ponente || Titulo de la charla || Institución || Departamento/Grupo de investigación
|-
| 10:00-10:30 || [http://cab.inta.es/03_01_01_curriculum.php?lab_id=&laboratorio=&per_id=30&idioma=ESP Susanna Cuevas Manrubia] || ''Evolución y adaptación de poblaciones moleculares y virales de RNA'' || [http://cab.inta.es/ Centro de Astrobiología] || Grupo de Sistemas Evolutivos
|-
| 10:30-11:00 || José Maria Guil || ''Microcalorimetria de adsorción'' || [http://www.iqfr.csic.es/ CSIC Instituto de Química-Física "Rocasolano"] || [http://www.iqfr.csic.es/electroquimica/Departamento.htm Química-Física de Interfases y Electroquímica]
|-
| 11:00-11:30 || [http://www.icmm.csic.es/Teoria/basjav.htm José Antonio Verges] || ''Estadísticas cuánticas del transporte electrónico a través de sistemas desordenados'' || [http://www.icmm.csic.es/ CSIC Instituto de Ciencia de Materiales de Madrid] || [http://www.icmm.csic.es/Teoria/ Condensed Matter Theory]
|-
| 11:30-12:00 || '''Café''' || || ||
|-
| 12:00-12:30 || [http://cacharro.quim.ucm.es/ José Luis F. Abascal] || ''Propiedades del agua subenfriada'' || [http://www.ucm.es/ Universidad Complutense de Madrid] || [http://www.ucm.es/info/quifi/ Departamento de Química Física I]
|-
| 12:30-13:00 || [http://www.dmae.upm.es/bartolo.html Bartolome Luque] || || [http://www2.upm.es/institucional Universidad Politécnica de Madrid] || [http://www.dmae.upm.es/ Departamento Matemática Aplicada y Estadística]
|-
| 13:00-13:30 || Alfonso Paez || || [http://www.uam.es/ Universidad Autónoma de Madrid] || [http://www.uam.es/departamentos/ciencias/fisicateoricamateria/propia/fluidos.html Investigación en física estadística de líquidos complejos y biofísica]
|-
| 13:30-14:30 || '''Comida''' || || ||
|-
| 14:30-15:00 || [http://www.qft.iqfr.csic.es/personal/alberto/ Alberto Gallardo] || ''Modelado y simulación de adsorción en arcillas con pilares'' || [http://www.iqfr.csic.es/ CSIC Instituto de Química-Física "Rocasolano" ] || [http://www.qft.iqfr.csic.es/ Grupo de Química Física Teórica]
|-
| 15:00-15:30 || [http://oboe.quim.ucm.es/jfg.html Juan Freire] || || [http://www.uned.es/ Universidad Nacional de Educación a Distancia (UNED)] || [http://www.uned.es/dpto-fisicoquimica/index.htm Departamento de Ciencias y Técnicas Fisicoquímicas]
|-
| 15:30-16:00 || [http://emoles.quim.ucm.es/carlos.html Carlos Vega] || ''La importancia de los efectos cuánticos en el agua'' || [http://www.ucm.es/ Universidad Complutense de Madrid] || [http://emoles.quim.ucm.es/ Termodinámica Estadística de Fluidos Moleculares]
|-
| 16:00-16:30 || '''Café''' || || ||
|-
| 16:30-17:00 || [http://www.uam.es/personal_pdi/ciencias/rdelgado/ Rafael Delagado Buscalioni] || || [http://www.uam.es/ Universidad Autónoma de Madrid] || [http://www.uam.es/departamentos/ciencias/fisicateoricamateria/propia/ Departamento de Física Teórica de la Materia Condensada]
|-
| 17:00-17:30 || José A. Capitan || ''Cuasiecosistemas y la catástrofe de extinción'' || [http://www.uc3m.es/portal/page/portal/inicio Universidad Carlos III de Madrid] ||
|-
| 17:30-18:00 || [http://www.iem.csic.es/fmacro/fismacr_doc/fismacr_bio/tiberio.htm Tiberio Ezquerra] || || [http://www.ictp.csic.es/ CSIC Instituto de Ciencia y Tecnología de Polímeros] ||

|}
==Como llegar==
La [http://www.ucm.es/info/ccquim/ Facultad de Ciencias Químicas] se encuentra situada en el Campus de Moncloa de la UCM. [http://www.ucm.es/info/ccquim/pags.php?p=5 Mapa].
El workshop tendrá lugar en el salón de actos situado en el sotano del la biblioteca:
[[Image:UCM_salon_biblio.png|400px|frameless|center]]

[[Image:logo_sumaeducmadrid-org.jpg|300px|frameless|center]]

MOSSNOHO Workshop 2009

2009-06-03T13:09:57Z

Cvega:

[[Image:log_mossnoho1.gif|300px|frameless|right]]
La reunión del Programa de Investigación [http://www.icmm.csic.es/mossnoho/ MOSSNOHO] 2009 se celebrará el día 16 de junio en la [http://www.ucm.es/info/ccquim/ Facultad de Ciencias Químicas] de la [http://www.ucm.es/ Universidad Complutense de Madrid].

Aquí esta el programa '''preliminar'''. Las charlas son de 20 minutos más 10 minutos para preguntas.
==Horario de las charlas==
{| style="width:90%; height:85px" border="3"
|-
|Horario || Ponente || Titulo de la charla || Institución || Departamento/Grupo de investigación
|-
| 10:00-10:30 || [http://cab.inta.es/03_01_01_curriculum.php?lab_id=&laboratorio=&per_id=30&idioma=ESP Susanna Cuevas Manrubia] || ''Evolución y adaptación de poblaciones moleculares y virales de RNA'' || [http://cab.inta.es/ Centro de Astrobiología] || Grupo de Sistemas Evolutivos
|-
| 10:30-11:00 || José Maria Guil || ''Microcalorimetria de adsorción'' || [http://www.iqfr.csic.es/ CSIC Instituto de Química-Física "Rocasolano"] || [http://www.iqfr.csic.es/electroquimica/Departamento.htm Química-Física de Interfases y Electroquímica]
|-
| 11:00-11:30 || [http://www.icmm.csic.es/Teoria/basjav.htm José Antonio Verges] || ''Estadísticas cuánticas del transporte electrónico a través de sistemas desordenados'' || [http://www.icmm.csic.es/ CSIC Instituto de Ciencia de Materiales de Madrid] || [http://www.icmm.csic.es/Teoria/ Condensed Matter Theory]
|-
| 11:30-12:00 || '''Café''' || || ||
|-
| 12:00-12:30 || [http://cacharro.quim.ucm.es/ José Luis F. Abascal] || ''Propiedades del agua subenfriada'' || [http://www.ucm.es/ Universidad Complutense de Madrid] || [http://www.ucm.es/info/quifi/ Departamento de Química Física I]
|-
| 12:30-13:00 || [http://www.dmae.upm.es/bartolo.html Bartolome Luque] || || [http://www2.upm.es/institucional Universidad Politécnica de Madrid] || [http://www.dmae.upm.es/ Departamento Matemática Aplicada y Estadística]
|-
| 13:00-13:30 || Alfonso Paez || || [http://www.uam.es/ Universidad Autónoma de Madrid] || [http://www.uam.es/departamentos/ciencias/fisicateoricamateria/propia/fluidos.html Investigación en física estadística de líquidos complejos y biofísica]
|-
| 13:30-14:30 || '''Comida''' || || ||
|-
| 14:30-15:00 || [http://www.qft.iqfr.csic.es/personal/alberto/ Alberto Gallardo] || ''Modelado y simulación de adsorción en arcillas con pilares'' || [http://www.iqfr.csic.es/ CSIC Instituto de Química-Física "Rocasolano" ] || [http://www.qft.iqfr.csic.es/ Grupo de Química Física Teórica]
|-
| 15:00-15:30 || [http://oboe.quim.ucm.es/jfg.html Juan Freire] || || [http://www.uned.es/ Universidad Nacional de Educación a Distancia (UNED)] || [http://www.uned.es/dpto-fisicoquimica/index.htm Departamento de Ciencias y Técnicas Fisicoquímicas]
|-
| 15:30-16:00 || [http://emoles.quim.ucm.es/carlos.html Carlos Vega] || ''La importancia de los efectos cuánticos en el agua'' || [http://www.ucm.es/ Universidad Complutense de Madrid] || [http://emoles.quim.ucm.es/ Termodinámica Estadística de Fluidos Moleculares]
|-
| 16:00-16:30 || '''Café''' || || ||
|-
| 16:30-17:00 || [http://www.uam.es/personal_pdi/ciencias/rdelgado/ Rafael Delagado Buscalioni] || || [http://www.uam.es/ Universidad Autónoma de Madrid] || [http://www.uam.es/departamentos/ciencias/fisicateoricamateria/propia/ Departamento de Física Teórica de la Materia Condensada]
|-
| 17:00-17:30 || José A. Capitan || ''Cuasiecosistemas y la catástrofe de extinción'' || [http://www.uc3m.es/portal/page/portal/inicio Universidad Carlos III de Madrid] ||
|-
| 17:30-18:00 || [http://www.iem.csic.es/fmacro/fismacr_doc/fismacr_bio/tiberio.htm Tiberio Ezquerra] || || [http://www.ictp.csic.es/ CSIC Instituto de Ciencia y Tecnología de Polímeros] ||

|}
==Como llegar==
La [http://www.ucm.es/info/ccquim/ Facultad de Ciencias Químicas] se encuentra situada en el Campus de Moncloa de la UCM. [http://www.ucm.es/info/ccquim/pags.php?p=5 Mapa].
El workshop tendrá lugar en el salón de actos situado en el sotano del la biblioteca:
[[Image:UCM_salon_biblio.png|400px|frameless|center]]

[[Image:logo_sumaeducmadrid-org.jpg|300px|frameless|center]]

TIP4P/2005 model of water

2009-02-19T15:00:13Z

Cvega: Link to an external resource

The '''TIP4P/2005''' model is a re-parameterisation of the original [[TIP4P]] potential for simulations of [[water]].
TIP4P/2005 is a rigid planar model, having a similar geometry to the Bernal and Fowler ([[BF]]) model.
==Parameters==
[[Image:Water_empirical1.png|center|300px]]

{| style="width:75%; height:100px" border="1"
|-
| <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å)
|-
| 0.9572 || 104.52 || 3.1589 || 93.2 || 0 || 0.5564 || -2q(H) || 0.1546
|}

*[[DL_POLY FIELD file for the TIP4P/2005 model]]
*[[GROMACS files for the TIP4P/2005 model]]

==Phase diagram==
The [[Phase diagrams | phase diagram]] of the TIP4P/2005 model is given in a publication by Abascal, Sanz and Vega.
*[http://dx.doi.org/10.1039/b812832d Jose L. F. Abascal, Eduardo Sanz and Carlos Vega "Triple points and coexistence properties of the dense phases of water calculated using computer simulation", Physical Chemistry Chemical Physics '''11''' pp. 556-562 (2009)]
==Surface tension==
The [[surface tension]] has been studied for the TIP4P/2005 model by Vega and Miguel.
*[http://dx.doi.org/10.1063/1.2715577 C. Vega and E. de Miguel "Surface tension of the most popular models of water by using the test-area simulation method", Journal of Chemical Physics '''126''' 154707 (2007)]
==Self-diffusion coefficient==
The TIP4P/2005 potential has a [[Diffusion |self-diffusion]] coefficient, in bulk water at 298 K, of 0.21 Å2 ps−1 in a classical simulation of 216 water molecules (experimental value: 0.23 Å2 ps−1).
*[http://dx.doi.org/10.1063/1.2925792 Thomas E. Markland, Scott Habershon, and David E. Manolopoulos "Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice", Journal of Chemical Physics '''128''' 194506 (2008)]
==References==
#[http://dx.doi.org/10.1063/1.2121687 J. L. F. Abascal and C. Vega "A general purpose model for the condensed phases of water: TIP4P/2005", Journal of Chemical Physics, '''123''' 234505 (2005)]
#[http://dx.doi.org/10.1063/1.2215612 C. Vega, J. L. F. Abascal and I. Nezbeda, "Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice", Journal of Chemical Physics, '''125''' 034503 (2006)]
#[http://dx.doi.org/10.1039/b812834k J. L. Aragones, M. M. Conde, E. G. Noya and C. Vega "The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase", Physical Chemistry Chemical Physics '''11''' pp. 543- (2009)]
==External links and resources==
*[http://emoles.quim.ucm.es/pdf/aiche_talk_web.pdf Presentation: Comparing the performance of TIP4P/2005 with other water models]
[[Category: Water]]
[[Category: Models]]
{{numeric}}

GROMACS files for the TIP4P/2005 model

2009-02-18T16:06:20Z

Cvega: Page now links to all the relevant GROMACS files.

The following are links to the files for the [[TIP4P/2005]] model of [[water]] for use in the [[GROMACS]] computer simulation package located on the web pages of the [http://emoles.quim.ucm.es/ Carlos Vega Statistical Thermodynamics of Molecular Fluids Group]:

*[http://emoles.quim.ucm.es/gromacs/conf.g96 conf.g96] Coordinate file in Gromos-96 format
*[http://emoles.quim.ucm.es/gromacs/grompp.mdp grompp.mdp] Input file with molecular dynamic parameters
*[http://emoles.quim.ucm.es/gromacs/topol.top topol.top] Topology file

[[category: models]]
[[category: water]]

TIP4P/2005 model of water

2009-02-18T16:02:14Z

Cvega: /* Parameters */ Changed external link to an internal link.

The '''TIP4P/2005''' model is a re-parameterisation of the original [[TIP4P]] potential for simulations of [[water]].
TIP4P/2005 is a rigid planar model, having a similar geometry to the Bernal and Fowler ([[BF]]) model.
==Parameters==
[[Image:Water_empirical1.png|center|300px]]

{| style="width:75%; height:100px" border="1"
|-
| <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å)
|-
| 0.9572 || 104.52 || 3.1589 || 93.2 || 0 || 0.5564 || -2q(H) || 0.1546
|}

*[[DL_POLY FIELD file for the TIP4P/2005 model]]
*[[GROMACS files for the TIP4P/2005 model]]

==Phase diagram==
The [[Phase diagrams | phase diagram]] of the TIP4P/2005 model is given in a publication by Abascal, Sanz and Vega.
*[http://dx.doi.org/10.1039/b812832d Jose L. F. Abascal, Eduardo Sanz and Carlos Vega "Triple points and coexistence properties of the dense phases of water calculated using computer simulation", Physical Chemistry Chemical Physics '''11''' pp. 556-562 (2009)]
==Surface tension==
The [[surface tension]] has been studied for the TIP4P/2005 model by Vega and Miguel.
*[http://dx.doi.org/10.1063/1.2715577 C. Vega and E. de Miguel "Surface tension of the most popular models of water by using the test-area simulation method", Journal of Chemical Physics '''126''' 154707 (2007)]
==Self-diffusion coefficient==
The TIP4P/2005 potential has a [[Diffusion |self-diffusion]] coefficient, in bulk water at 298 K, of 0.21 Å2 ps−1 in a classical simulation of 216 water molecules (experimental value: 0.23 Å2 ps−1).
*[http://dx.doi.org/10.1063/1.2925792 Thomas E. Markland, Scott Habershon, and David E. Manolopoulos "Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice", Journal of Chemical Physics '''128''' 194506 (2008)]
==References==
#[http://dx.doi.org/10.1063/1.2121687 J. L. F. Abascal and C. Vega "A general purpose model for the condensed phases of water: TIP4P/2005", Journal of Chemical Physics, '''123''' 234505 (2005)]
#[http://dx.doi.org/10.1063/1.2215612 C. Vega, J. L. F. Abascal and I. Nezbeda, "Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice", Journal of Chemical Physics, '''125''' 034503 (2006)]
#[http://dx.doi.org/10.1039/b812834k J. L. Aragones, M. M. Conde, E. G. Noya and C. Vega "The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase", Physical Chemistry Chemical Physics '''11''' pp. 543- (2009)]
[[Category: Water]]
[[Category: Models]]
{{numeric}}

GROMACS topology file for the TIP4P/2005 model

2009-02-18T16:01:00Z

Cvega: GROMACS topology file for the TIP4P/2005 model moved to GROMACS files for the TIP4P/2005 model: Changed to a more appropriate name.

#REDIRECT [[GROMACS files for the TIP4P/2005 model]]

GROMACS files for the TIP4P/2005 model

2009-02-18T16:01:00Z

Cvega: GROMACS topology file for the TIP4P/2005 model moved to GROMACS files for the TIP4P/2005 model: Changed to a more appropriate name.

[http://emoles.quim.ucm.es/gromacs/topol.top Topology file] for the [[TIP4P/2005]] model of [[water]] for use in the [[GROMACS]] computer simulation package.

[[category: models]]
[[category: water]]

GROMACS files for the TIP4P/2005 model

2009-02-18T15:53:37Z

Cvega: replace page with link to file

[http://emoles.quim.ucm.es/gromacs/topol.top Topology file] for the [[TIP4P/2005]] model of [[water]] for use in the [[GROMACS]] computer simulation package.

[[category: models]]
[[category: water]]

Researchers and research groups

2009-02-17T15:14:40Z

Cvega: /* Spain */ change group link

==Argentina==
*[http://www.iflysib.unlp.edu.ar/index.html Instituto de Física de Líquidos y Sistemas Biológicos] IFLYSIB, La Plata
*[http://linux0.unsl.edu.ar/~fisica/superfi.htm Laboratorio de Ciencias de Superficies y Medios Porosos] Universidad Nacional de San Luis
*[http://www.tandar.cnea.gov.ar/~pastorin/ Claudio Pastorino] Comisión Nacional de Energía Atómica
*[http://cabtes55.cnea.gov.ar/personales/jagla/homepage.htm Eduardo A. Jagla] Centro Atómico Bariloche, Comisión Nacional de Energía Atómica

==Australia==
*[http://rsc.anu.edu.au/~evans/index.php Denis Evans] Australian National University
*[http://chem.sci.gu.edu.au/~s384166/d_bernhardt.html Debra J. Bernhardt (née Searles)] Griffith University
*[http://www.unisanet.unisa.edu.au/staff/PhilAttard/ Phil Attard] University of South Australia
*[http://www.phys.unsw.edu.au/%7Egary/statmech.html Statistical Mechanics and Dynamical Systems Group] University of New South Wales
*[http://www.nanochemistry.curtin.edu.au/research/theoretical.cfm Nanochemistry Research Institute: Theoretical and Computational] Curtin University of Technology
*[http://www.it.swin.edu.au/centres/cms/ Centre for Molecular Simulation] Swinburne University of Technology
*[http://www.rmit.edu.au/browse;ID=xono5nykwdrm The Condensed Matter Theory Group] RMIT (Royal Melbourne Institute of Technology) University

==Austria==
*[http://tph.tuwien.ac.at/smt/index.html Soft Matter Theory] Vienna University of Technology
==Belgium==
*[http://www.ulb.ac.be/sciences/polphy/ Laboratoire de Physique des Polymères] Université Libre de Bruxelles
*[http://www.grasp.ulg.ac.be/ Group for Research and Applications in Statistical Physics (GRASP)] Université de Liège
*[http://www.ulb.ac.be/rech/inventaire/unites/ULB658.html Laboratoire de Physique de la Matière molle (LPMM)] Université Libre de Bruxelles

==Brazil==
*[http://www.cbpf.br/GrupPesq/StatisticalPhys/ Group of Statistical Physics] Centro Brasileiro de Pesquisas Físicas
*[http://www.if.ufrgs.br/fcomplex/ Complex Fluids] Universidade Federal do Rio Grande do Sul

==Canada==
*[http://www.physics.uoguelph.ca/~des/ Research on Liquid Crystals and Complex Fluids] University of Guelph
*[http://mse.mcmaster.ca/faculty/johari/ Gyan Johari] McMaster University
*[http://www.pmc.umontreal.ca/~mousseau/site_an/index.php?n=Main.Welcome Normand Mousseau] Université de Montréal
*[http://www.apmaths.uwo.ca/~mkarttu/ The Karttunen group] University of Western Ontario in London
*[http://www.theory.chem.uwo.ca/drupal5/ Styliani Constas] University of Western Ontario in London
*[http://www.chem.queensu.ca/people/faculty/cann/ Natalie M. Cann] Queen's University, Kingston, Ontario
*[http://www.chem.utoronto.ca/staff/JMS/schofield_j.html Jeremy Schofield] University of Toronto
*[http://www.chem.utoronto.ca/~swhittin/ Stu Whittington - Chemical Physics Theory Group] University of Toronto
*[http://physics.sfu.ca/people/profiles/plischke Michael Plischke] Simon Fraser University, Burnaby, British Columbia
*[http://www.sfu.ca/~boal/ Dave Boal] Simon Fraser University, Burnaby, British Columbia
*[http://homepages.ucalgary.ca/~pkusalik/ Kusalik Research Group] University of Calgary
*[http://poole.stfx.ca/ Peter H. Poole] St. Francis Xavier University

==China==
*[http://www.zhuzit.edu.cn/en/edu_res/units.asp Dr. Zhou Shiqi, Modern Statistic Mechanics Research Institute] Hunan University of Technology
==Czech Republic==
*[http://www.natur.cuni.cz/~pmc/namecard.php?id=47 Tomáš Boublík] Univerzita Karlova v Praze
*[http://www.icpf.cas.cz/theory/IvoNez.html Ivo Nezbeda] Akademie věd České republiky
*[http://www.vscht.cz/fch/en/research/theory.html Department of Physical Chemistry: Theory] (Dir.: Anatol Malijevsky) Prague Institute of Chemical Technology
==Denmark==
*[http://www.mip.sdu.dk/~jperram/ John Perram] University of Southern Denmark
*[http://glass.ruc.dk/ "Glass and Time"] DNRF Centre for Viscous Liquid Dynamics, Roskilde University, Denmark

==France==
*[http://www.lcp.u-psud.fr/ Laboratoire de Chimie Physique] CNRS/Université Paris-Sud
*[http://www.lps.ens.fr/ Laboratoire de physique statistique] Ecole Normale Superieure
*[http://www.lptl.jussieu.fr/Welcome.html Laboratoire de Physique Théorique de la Matière Condensée] (Dir. Bertrand Guillot) Université Pierre et Marie Curie/CNRS
*[http://www.msc.univ-paris7.fr/site/index.html Matière et Systèmes Complexes] (Dir.: Jean-Marc di Meglio) Université Paris 7 - Denis Diderot
*[http://w3.lcvn.univ-montp2.fr/~kob/ Walter Kob] Universite Montpellier II
*[http://www.th.u-psud.fr/rubrique.php3?id_rubrique=8 Groupe de physique statistique] Laboratoire de Physique Théorique d'Orsay, CNRS et de l'Université Paris-Sud 11

==Germany==
*[http://www.cond-mat.physik.uni-mainz.de/ Condensed Matter Theory Group KOMET 331] (Dir: Kurt Binder) Johannes Gutenberg-University, Mainz
*[http://fias.uni-frankfurt.de/~simbio/Main_Page SimBio group] (Dir. Christian Holm) Fias, JW Goethe University Frankfurt
*[http://www.mpip-mainz.mpg.de/~pep/ Polyelectrolyte group] (Dir. Christian Holm) Max-Planck-Institut für Polymerforschung, Mainz
*[http://www.mpip-mainz.mpg.de/theory/ Polymer Theory Group Prof. Dr. Kurt Kremer] Max Planck Institute for Polymer Research
*[http://www.theorie.physik.uni-goettingen.de/forschung/mm/index.en.html Marcus Müller's research group] Georg-August-Universität Göttingen
*[http://www.physik.uni-bielefeld.de/theory/cm/ Condensed Matter Theory Group] Universität Bielefeld
*[http://www.staff.uni-marburg.de/~germano/ Computer Simulation Group] Philipps-Universität Marburg
*[http://constanze.materials.uni-wuppertal.de/ Dr. R. Hentschke] Universität Wuppertal
*[http://van-der-waals.pc.uni-koeln.de/persons/kraskaE.html Dr. Thomas Kraska] Universität zu Köln
*[http://www.uni-koeln.de/math-nat-fak/phchem/deiters/index.html Statistische Thermodynamik] (Dir. Prof. Dr. Deiters) Universität zu Köln
*[http://www2.tu-berlin.de/%7Einsi/ag_schoen/people/profile/klapp/welcome.html Emmy-Noether research group: Complex fluids in external fields] (Dir. Dr. Sabine H. L. Klapp) Stranski-Laboratorium für Physikalische und Theoretische Chemie
*[http://theorie.physik.uni-konstanz.de/lsfuchs/ Soft Matter Theory Group] Universität Konstanz
*[http://www.theo.chemie.tu-darmstadt.de/front/joomla/ Theoretical Physical Chemistry Group] (Dir.: Dr. Florian Müller-Plathe) Technische Universität Darmstadt
*[http://ganter.chemie.uni-dortmund.de/index.shtml The Simulation and Theory Group] (Dir.: Prof. Dr. Alfons Geiger) Universität Dortmund
*[http://agknapp.chemie.fu-berlin.de/agknapp/ Macromolecular Modelling Group] (Dir.: Ernst-Walter Knapp) Freie Universität Berlin

==Greece==
*[http://mmml.chem.demokritos.gr/ Molecular Thermodynamics and Modeling of Materials Laboratory] National Research Center for Physical Sciences "Demokritos"
*[http://www.matersci.upatras.gr/SoftMat/ Soft Matter Theory and Simulations Group] University of Patras

==Hungary==
*[http://www.chem.elte.hu/departments/elmkem/baranyai/index.htm András Baranyai] Eötvös Loránd University
*[http://www.chem.elte.hu/departments/kolloid/personnel/jp/ Pál Jedlovszky] Eötvös Loránd University
*[http://www.chem.elte.hu/departments/elmkem/toth/ Gergely Tóth] Eötvös University

==India==
*[http://www.iitk.ac.in/phy/New01/phy_CMT.html Condensed Matter Theory Group] Indian Institute of Technology (Kanpur)
*[http://home.iitk.ac.in/~amalen/ Prof Amalendu Chandra] Indian Institute of Technology (Kanpur)
*[http://www.physics.iitm.ac.in/%7Elabs/cfl/index.html Complex Fluids Laboratory] Indian Institute of Technology (Madras)
*[http://web.iitd.ac.in/~charusita/ Professor Charusita Chakravarty] Indian Institute of Technology (Delhi)
*[http://www.bhu.ac.in/science/faculty/Department_of_Physics_Dr_S_Singh.htm Dr. Shri Singh] Banaras Hindu University

==Iran==
*[http://sina.sharif.edu/~chinfo/parsafarh.html Gholamabbas Parsafar] Sharif University of Technology
==Israel==
*[http://chemistry.huji.ac.il/cgi-bin/chemistry/show_page.pl?L=E&Id=11 Prof. Arieh Ben-naim] Hebrew University of Jerusalem
*[http://www.fh.huji.ac.il/~viki/ Professor Victoria Buch] Hebrew University, Jerusalem

==Italy==
*[http://www2.fci.unibo.it/~bebo/z/index.html Claudio Zannoni home page] Università di Bologna
*[http://abaddon.phys.uniroma1.it/ GCI Computational Physics Group] (Dir. Giovanni Ciccotti) Universita’ di Roma La Sapienza
*[http://glass.phys.uniroma1.it/sciortino/index.html Francesco Sciortino] Universita’ di Roma La Sapienza
*[http://www.ictp.it/pages/research/cmsp.html CMSP - Condensed Matter and Statistical Physics at ICTP] Trieste
*[http://www.pv.infn.it/~romano/ Silvano Romano] Pavia
*[http://www.unive.it/nqcontent.cfm?a_id=36652&persona=000244 Domenico Gazzillo] Università Ca' Foscari Venezia
==Japan==
*[http://theochem.chem.okayama-u.ac.jp/?lang=en Theoretical Chemistry Group] Okayama University
*[http://www.ifs.tohoku.ac.jp/tokuyama-lab/ Michio Tokuyama Laboratory] Tohoku University

==Korea==
*[http://www.andong.ac.kr/english/university/depart/depart_view.asp?mode=depart&part=1&code=301 Soon-Chul Kim] Andong National University
==Mexico==
*[http://abaco.izt.uam.mx/espanol/investigacion/liquidos/index.html Física de Líquidos] Universidad Autónoma Metropolitana
*[http://abaco.izt.uam.mx/espanol/profesores/estadistica.html Mecánica Estadística] Universidad Autónoma Metropolitana
*[http://www.ifug.ugto.mx/Investigacion/MecanicaEstadistica.php Mecánica Estadística] Universidad de Guanajuato
*[http://www.iquimica.unam.mx/pizio.html Orest Pizio] Universidad Nacional Autónoma de México
*[http://xml.cie.unam.mx/xml/tc/ft/mlh/ Mariano López de Haro] Universidad Nacional Autónoma de México

==Netherlands==
*[http://www1.phys.uu.nl/scm/default.htm Soft Condensed Matter Group] Utrecht University
*[http://fcc.chem.uu.nl/peopleindex/henk/henk.htm Henk N.W. Lekkerkerker] Debye Research Institute, Utrecht University
*[http://www.amolf.nl/research/computational_physics/group_members/frenkel/?frenkel.html Daan Frenkel's Home Page] FOM-Institute for Atomic and Molecular Physics AMOLF
*[http://www.science.uva.nl/~bolhuis/ Simulation of complex fluids] University of Amsterdam
*[http://www.rug.nl/gbb/research/researchgroups/molecularDynamics/ Marrink's MD group] University of Groningen

==Norway==
*[http://home.phys.ntnu.no/instdef/personale/hjemmesider/johan.hoye/index.html Johan Skule Høye] Norwegian University of Science and Technology (NTNU)
==Poland==
*[http://ichfit.ch.pwr.wroc.pl/?q=node/10 Molecular Modelling and Quantum Chemistry] Wrocław University of Technology
*[http://poczta.umcs.lublin.pl/zmpfch/index_en.htm Department for the Modelling of Physico-Chemical Processes] Maria Curie-Skłodowska University
*[http://ichf.edu.pl/person/ciach.html Professor Alina Ciach] Instytut Chemii Fizycznej, Polskiej Akademii Nauk
*[http://th-www.if.uj.edu.pl/zfs/ Statistical Physics Division] (Dir. Prof. Lech Longa) Uniwersytet Jagielloński
*[http://www.ifmpan.poznan.pl/zp10/zp10_www.htm Nonlinear Dynamics and Computer Simulations] (Dir. Prof. Dr. Habil. K. W. Wojciechowski) Institute of Molecular Physics, Polish Academy of Sciences

==Portugal==
*[http://cftc.cii.fc.ul.pt/index.php Centro de Física Teórica e Computacional] Universidade de Lisboa
==Russia==
*[http://theor.jinr.ru/~kuzemsky/ Alexander L. Kuzemsky] Bogoliubov Laboratory of Theoretical Physics
*[http://www.ihed.ras.ru/norman Атомистическое моделирование и теория конденсированного состояния и неидеальной плазмы] Институт теплофизики экстремальных состояний

==Spain==
*[http://www.qft.iqfr.csic.es/ Theoretical Physical Chemistry Group] (Dir. Enrique Lomba García) Instituto de Química-Física "Rocasolano" (IQFR), CSIC
*[http://www.icmm.csic.es/Teoria/ Condensed Matter Theory] Instituto de Ciencia de Materiales de Madrid (ICMM), CSIC
*[http://emoles.quim.ucm.es/ Carlos Vega Statistical Thermodynamics of Molecular Fluids Group] Universidad Complutense de Madrid
*[http://seneca.fis.ucm.es/ Group of Statistical Mechanics (GISC)] Universidad Complutense de Madrid
*[http://www.uhu.es/filico/home.html Physics of Complex Liquids Group] (Dir.Dr. Enrique de Miguel Agustino) University of Huelva
*[http://gisc.uc3m.es/~cuesta/Science/scientific.html Scientific page of José A. Cuesta] Universidad Carlos III de Madrid
*[http://valbuena.fis.ucm.es/gisc/ Grupo Interdisciplinar de Sistemas Complejos] (GISC)
*[http://www.icmm.csic.es/mossnoho/ MOSSNOHO] Madrid
*[http://www.uam.es/departamentos/ciencias/fisicateoricamateria/propia/fluidos.html Investigación en física estadística de líquidos complejos y biofísica] Universidad Autónoma de Madrid
*[http://www.uam.es/personal_pdi/ciencias/dduque/ Daniel Duque] Universidad Autónoma de Madrid
*[http://www.uam.es/personal_pdi/ciencias/gnavascu/ Guillermo Navascués] Universidad Autónoma de Madrid
*[http://www.uam.es/personal_pdi/ciencias/evelasco/ Enrique Velasco] Universidad Autónoma de Madrid
*[http://www.uned.es/dpto-fisicoquimica/personas/lorna.htm Lorna Bailey Chapman] Universidad Nacional de Educación a Distancia (UNED)
*[http://www.uned.es/dpto-fisicoquimica/personas/luis.htm Luis M. Sesé Sánchez] Universidad Nacional de Educación a Distancia (UNED)
*[http://oboe.quim.ucm.es/jfg.html Juan J. Freire] Universidad Nacional de Educación a Distancia (UNED)
*[http://oboe.quim.ucm.es/ Simulation of Chain Molecules] Universidad Complutense de Madrid
*[http://www.upo.es/depa/webdex/quimfis/slagara/slagara.htm Santiago Lago Aranda] Universidad Pablo De Olavide
*[http://www.upo.es/depa/webdex/quimfis/miembros/Web_Sofia/Sofia_archivos/Group.htm Sofía Calero Materials Computational Group] Universidad Pablo De Olavide
*[http://www.grupo.us.es/gmecest/ Group of Statistical Mechanics] University of Seville
*[http://www.icmab.es/molsim/ Lourdes F. Vega Molecular Simulation Group] Instituto de Ciencia de Materiales de Barcelona (ICMAB), CSIC
*[http://grupos.unican.es/GTFE/ Grupo de Termodinámica y Física Estadística] Universidad de Cantabria
*[http://complex.ffn.ub.es/ Physics of Complex Systems Group] Universitat de Barcelona
*[http://www-fen.upc.es/cscm/ Computer Simulation in Condensed Matter Group] Universitat Politècnica de Catalunya
*[http://www-fen.upc.es/cscmcs/index.html Complex Systems. Computer Simulation of Materials and Biological Systems] Universitat Politècnica de Catalunya
*[http://www.ffn.ub.es/cer/est/index.html Grupo de Física Estadística] Universitat de Barcelona
*[http://www.unex.es/eweb/fisteor/index_eng.html Statistical Physics Group at the University of Extremadura (SPHINX)] University of Extremadura
*[http://www.ual.es/GruposInv/FQM-230/componentes/jcaballe.htm José Baldomero Caballero Moraleda] Universidad de Almería
*[http://ergodic.ugr.es/ Statistical Physics Group] University of Granada
*[http://www.etseq.urv.es/COMPLEX/index_cs.htm Complex Systems] (Dir.: Allan Mackie) Universitat Rovira i Virgili

==Sweden==
*[http://folding.bmc.uu.se/ David van der Spoel] Uppsala University
==Switzerland==
*[http://www.igc.ethz.ch/ The van Gunsteren group's home page] ETH Hönggerberg, HCI
*[http://www.chemie.unibas.ch/~huber/index.html Prof. Dr. Hanspeter Huber] University of Basel
*[http://www.rgp.ethz.ch/ Professor Michele Parrinello's Research Group] ETH Zurich (Swiss Federal Institute of Technology Zurich)
*[https://www.cecam.org/ CECAM] Centre Européen de Calcul Atomique et Moléculaire, Lausanne, Switzerland
==Ukraine==
*[http://ph.icmp.lviv.ua/~lyuda/ Department for Statistical Theory of Condensed Systems] Ukrainian National Academy of Sciences

==United Kingdom==
*[http://www.dur.ac.uk/mark.wilson/ The Wilson Group] Durham University
*[http://cmt.dur.ac.uk/ Condensed Matter Theory] (Dir.: Professor Richard Abram) University of Durham
*[http://www.shu.ac.uk/research/meri/mmg/ Materials Modelling group] Sheffield Hallam University
*[http://www2.warwick.ac.uk/fac/sci/physics/theory/research/simulation/ Molecular Simulation Group] (Dir.: Dr. M. Allen) University of Warwick
*[http://www2.warwick.ac.uk/fac/sci/chemistry/research/molsaw/ MOLecular Simulations At Warwick] University of Warwick
*[http://www.ceas.manchester.ac.uk/research/groups/multiscale/ Multi-scale and Multi-phase Systems] University of Manchester
*[http://www.sci-eng.mmu.ac.uk/facstaffdetails/mneal/default.htm Maureen P. Neal] Manchester Metropolitan University
*[http://www3.imperial.ac.uk/ceMMT/ Molecular modelling and thermodynamics] Imperial College London
*[http://www.ch.ic.ac.uk/quirke/ Computational Physical Chemistry Group] (Dir.: Nick Quirke) Imperial College London
*[http://www.ch.ic.ac.uk/bresme/ Dr. Fernando Bresme Group] Imperial College London
*[http://www.csec.ed.ac.uk/main.html Center for Science at Extreme Conditions] University of Edinburgh
*[http://www.ph.ed.ac.uk/cmatter/ Condensed Matter Group] University of Edinburgh
*[http://www.homepages.ed.ac.uk/pjc01/ Philip J. Camp] University of Edinburgh
*[http://www.chem.ucl.ac.uk/people/catlow/ Richard Catlow FRS] University College London
*[http://www.chem.ucl.ac.uk/people/coveney/ Professor Peter V. Coveney] University College London
*[http://titus.phy.qub.ac.uk/ Atomistic Simulation Centre] Queen's University Belfast
*[http://www.ucl.ac.uk/msl Materials Simulation Laboratory] University College London
*[http://www-theor.ch.cam.ac.uk/people/jphgroup/ Research group of Professor Hansen] Cambridge University
*[http://www.ch.cam.ac.uk/staff/df.html Professor Daan Frenkel] University of Cambridge
*[http://www-theor.ch.cam.ac.uk/people/sprikgroup/ Sprik Group] University of Cambridge
*[http://www-wales.ch.cam.ac.uk/ Wales group home page] University of Cambridge
*[http://www.bath.ac.uk/physics/research/theory/ Condensed Matter Theory] University of Bath
*[http://staff.bath.ac.uk/chsscp/ Computational Solid State Chemistry Group] University of Bath
*[http://www.irc.leeds.ac.uk/~phy6pdo/ Peter D. Olmsted] University of Leeds
*[http://wheatley.chem.nottingham.ac.uk/ Dr. Richard Wheatley] University of Nottingham
*[http://www.strings.ph.qmul.ac.uk/~cmsmg/ Condensed Matter and Statistical Mechanics Group] (Dir.: Dr. Bob Jones) Queen Mary, University of London
*[http://www-thphys.physics.ox.ac.uk/user/ArdLouis/ Ard Louis research group] University of Oxford
*[http://physchem.ox.ac.uk/%7Edoye/index.html Jonathan Doye's Research Group] University of Oxford
*[http://sbcb.bioch.ox.ac.uk/ Structural Bioinformatics and Computational Biochemistry] (Dir.: Prof. Mark S. P. Sansom) University of Oxford
*[http://www-thphys.physics.ox.ac.uk/user/SoftBio/ Theory of Soft and Biological Matter] University of Oxford
*[http://www.strath.ac.uk/Departments/ChemEng/new_staff_pages/lgs04112/index.htm Dr. Martin Sweatman] University of Strathclyde
*[http://www.chm.bris.ac.uk/pt/jeroen/jsvdhome.html Jeroen van Duijneveldt's research group] University of Bristol
*[http://www.umi.surrey.ac.uk/research/scm Soft Condensed Matter Physics Group] University of Surrey
*[http://www.chm.bris.ac.uk/pt/allan/Research/ Computational Materials Chemistry] (Dir.: Professor Neil L. Allan) University of Bristol
*[http://www.stp.dias.ie/~dorlas/ Professor Teunis C. Dorlas] Dublin Institute for Advanced Studies
*[http://www.york.ac.uk/depts/chem/staff/mab.html Dr Martin Bates] University of York
*[http://www.physics.leeds.ac.uk/pages/JRHenderson J. R. Henderson] University of Leeds
*[http://www.physics.leeds.ac.uk/pages/TCBMcLeish T. C. B. McLeish] University of Leeds
*[http://www.mth.kcl.ac.uk/~tcoolen/nnds/nnds.html Disordered Systems Group] King's College, University of London
*[http://www.shef.ac.uk/materials/staff/kptravis.html Dr Karl P. Travis] University of Sheffield
*[http://www.ma.hw.ac.uk/~oliver/ Professor Oliver Penrose] Heriot-Watt University
*[http://www.ccp5.ac.uk/ Collaborative Computational Project 5 - The Computer Simulation of Condensed Phases]

== United States of America ==
*[http://www.ecs.umass.edu/che/NSF_WWW/ Nanoscale Interdisciplinary Research Team (NIRT)] University of Massachusetts Amherst and University of Delaware
*[http://www.sas.upenn.edu/chem/groups/klein/klein.html The Klein Group] University of Pennsylvania
*[http://chumba.che.ncsu.edu/ Keith E. Gubbins' Research Group] North Carolina State University
*[http://turbo.che.ncsu.edu/index.html Carol K. Hall's Research Group] North Carolina State University
*[http://www.physics.ncsu.edu/faculty/faculty.html?/faculty/lado.html Fred Lado] North Carolina State University
*[http://dl9s6.chem.unc.edu/ Polymer Theory Group] (Dir.: Michael Rubinstein) University of North Carolina at Chapel Hill
*[http://www.che.vanderbilt.edu/cummings1.htm Peter T. Cummings] Vanderbilt University and Oak Ridge National Laboratory
*[http://people.vanderbilt.edu/~c.mccabe/ McCabe Group] Vanderbilt University
*[http://www.cbe.buffalo.edu/kofke.htm David A. Kofke] University at Buffalo
*[http://www.chemical.buffalo.edu/ Errington Research Group] University at Buffalo
*[http://www.sunysb.edu/chemistry/faculty/gstell.htm George Stell] Stony Brook University
*[http://inka.mssm.edu/~mezei/ Mihaly Mezei] Mount Sinai School of Medicine, New York
*[http://pablonet.princeton.edu/ Pablo Gaston Debenedetti Group] Princeton University
*[http://cherrypit.princeton.edu/index.html Complex Materials Theory Group] (Dir.: Salvatore Torquato) Princeton University
*[http://kea.princeton.edu/ Panagiotopoulos Group Homepage] Princeton University
*[http://www.princeton.edu/~cargroup/ The Car Group] (Dir. Dr. Roberto Car) Princeton University
*[http://polymer.bu.edu/hes/ H. Eugene Stanley] Boston University
*[http://physics.bu.edu/people/show/161 Nicolas Giovambattista] Boston University
*[http://spider.pas.rochester.edu/mainFrame/people/pages/Shapir_Yonathan.html Yonathan Shapir] University of Rochester
*[http://bly.colorado.edu/index.html Liquid Crystal Physics Group] (Dir.: Noel Clark) University of Colorado at Boulder
*[http://www.columbia.edu/cu/chemistry/groups/berne/ Berne Group] Columbia University in the City of New York
*[http://people.chem.byu.edu/doug Douglas J. Henderson] Brigham Young University
*[http://www.chem.umn.edu/groups/siepmann/index.html Siepmann Group] University of Minnesota
*[http://www.engr.wisc.edu/groups/mtsm/ Molecular Thermodynamics and Statistical Mechanics Research Group] (Dir.: Juan J. de Pablo) University of Wisconsin-Madison
*[http://ising.phys.cwru.edu/ Soft Condensed Matter Theory Group of Professor Philip Taylor] Case Western Reserve University
*[http://liq-xtal.cwru.edu/ Case Liquid Crystal and Complex Fluids Group] (Dir.: Charles Rosenblatt) Case Western Reserve University
*[http://www.cchem.berkeley.edu/jmpgrp/index.htm John M. Prausnitz] University of California, Berkeley
*[http://cheme.berkeley.edu/people/faculty/smit/smit.html Berend Smit] University of California Berkeley
*[http://gold.cchem.berkeley.edu:8080/index.html The Chandler Group] University of California, Berkeley
*[http://europa.chem.uga.edu/ Allinger's Molecular Mechanics Research Lab] University of Georgia
*[http://zarbi.chem.yale.edu/ William L. Jorgensen Research Group] Yale University
*[http://www.inl.gov/cams/ Center for Advanced Modeling and Simulation] Idaho National Laboratory
*[http://www.mwdeem.rice.edu/djearl/index.html David J. Earl group] University of Pittsburgh
*[http://www.wag.caltech.edu/ Materials and Process Simulation Center] (Dir.: Dr. William A. Goddard III) California Institute of Technology
*[http://dasher.wustl.edu/ Jay Ponder Lab] Washington University School of Medicine
*[http://www.chemistry.wustl.edu/~gelb/ Lev David Gelb Research Group] Washington University in St. Louis
*[http://www.glue.umd.edu/~xpectnil/ Michael E. Fisher] University of Maryland
*[http://www.glue.umd.edu/~jdw/ John D. Weeks] University of Maryland
*[http://www.chem.wisc.edu/~yethiraj/ The Yethiraj group] University of Wisconsin
*[http://www.ksu.edu/chem/people/faculty/smith.html Dr. Paul E. Smith] Kansas State University
*[http://www.chem.unl.edu/faculty/eachfaculty/zeng.shtml Xiao Cheng Zeng] University of Nebraska-Lincoln
*[http://www.chm.colostate.edu/bl/ Branka M. Ladanyi] Colorado State University
*[http://www.engr.ucr.edu/~jwu/ Jianzhong Wu] University of California, Riverside
*[http://tigger.uic.edu/~mansoori/TRL_html Thermodynamics Research Laboratory] (Dir.: Dr. G. Ali Mansoori) University of Illinois at Chicago
*[http://www.chem.cornell.edu/faculty/index.asp?fac=45 Professor Benjamin Widom] Cornell University
*[https://engineering.purdue.edu/ChE/Directory/Faculty/Corti.html David S. Corti] Purdue University
*[http://boltzmann.rockefeller.edu/ E. G. D. Cohen Laboratory] The Rockefeller University
*[http://www.phys.washington.edu/users/thouless/cmt.html Condensed Matter Theory group] University of Washington
*[http://www.math.rutgers.edu/~lebowitz/ Joel L. Lebowitz] Rutgers University
*[http://www.science.duq.edu/faculty/talbot.html Julian Talbot] Duquesne University
*[http://cbme.ou.edu/faculty/lee.htm Lloyd L. Lee] University of Oklahoma
*[http://www.public.asu.edu/~caangell/ C. Austen Angell] Arizona State University
*[http://www.ruf.rice.edu/~saft/ Walter G. Chapman] Rice University
*[http://www.dartmouth.edu/~chem/faculty/JEGL.html Prof. Jane E. G. Lipson] Dartmouth College
*[http://thglab.lbl.gov/ Teresa Head-Gordon's Lab] Lawrence Berkeley National Laboratory
*[http://www.chm.tcu.edu/faculty/huckaby/ Dale A. Huckaby] Texas Christian University
*[http://www.engin.umich.edu/dept/che/research/glotzer/index.html Glotzer group] University of Michigan
*[http://www.nd.edu/~gezelter/Main/ Gezelter Lab] University of Notre Dame
*[http://www.chem.utah.edu/directory/faculty/voth.html Gregory A. Voth] University of Utah
*[http://williamhoover.info/ Herr Professor Doctor William Graham Hoover] UC Davis, University of California
[[category: Miscellaneous]]

TIP4P/2005 model of water

2009-02-17T14:53:29Z

Cvega: new reference

The '''TIP4P/2005''' model is a re-parameterisation of the original [[TIP4P]] potential for simulations of [[water]].
TIP4P/2005 is a rigid planar model, having a similar geometry to the Bernal and Fowler ([[BF]]) model.
==Parameters==
[[Image:Water_empirical1.png|center|300px]]

{| style="width:75%; height:100px" border="1"
|-
| <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å)
|-
| 0.9572 || 104.52 || 3.1589 || 93.2 || 0 || 0.5564 || -2q(H) || 0.1546
|}

*[[DL_POLY FIELD file for the TIP4P/2005 model]]
*[http://emoles.quim.ucm.es/frames_en.html GROMACS topology file for the TIP4P/2005 model]
==Phase diagram==
The [[Phase diagrams | phase diagram]] of the TIP4P/2005 model is given in a publication by Abascal, Sanz and Vega.
*[http://dx.doi.org/10.1039/b812832d Jose L. F. Abascal, Eduardo Sanz and Carlos Vega "Triple points and coexistence properties of the dense phases of water calculated using computer simulation", Physical Chemistry Chemical Physics '''11''' pp. 556-562 (2009)]
==Surface tension==
The [[surface tension]] has been studied for the TIP4P/2005 model by Vega and Miguel.
*[http://dx.doi.org/10.1063/1.2715577 C. Vega and E. de Miguel "Surface tension of the most popular models of water by using the test-area simulation method", Journal of Chemical Physics '''126''' 154707 (2007)]
==Self-diffusion coefficient==
The TIP4P/2005 potential has a [[Diffusion |self-diffusion]] coefficient, in bulk water at 298 K, of 0.21 Å2 ps−1 in a classical simulation of 216 water molecules (experimental value: 0.23 Å2 ps−1).
*[http://dx.doi.org/10.1063/1.2925792 Thomas E. Markland, Scott Habershon, and David E. Manolopoulos "Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice", Journal of Chemical Physics '''128''' 194506 (2008)]
==References==
#[http://dx.doi.org/10.1063/1.2121687 J. L. F. Abascal and C. Vega "A general purpose model for the condensed phases of water: TIP4P/2005", Journal of Chemical Physics, '''123''' 234505 (2005)]
#[http://dx.doi.org/10.1063/1.2215612 C. Vega, J. L. F. Abascal and I. Nezbeda, "Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice", Journal of Chemical Physics, '''125''' 034503 (2006)]
#[http://dx.doi.org/10.1039/b812834k J. L. Aragones, M. M. Conde, E. G. Noya and C. Vega, "The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase", Physical Chemistry Chemical Physics, '''11''',543, (2009)]
[[Category: Water]]
[[Category: Models]]
{{numeric}}

TIP4P/2005 model of water

2009-02-17T14:39:49Z

Cvega: Change link of file with tip4p/2005 gromacs

The '''TIP4P/2005''' model is a re-parameterisation of the original [[TIP4P]] potential for simulations of [[water]].
TIP4P/2005 is a rigid planar model, having a similar geometry to the Bernal and Fowler ([[BF]]) model.
==Parameters==
[[Image:Water_empirical1.png|center|300px]]

{| style="width:75%; height:100px" border="1"
|-
| <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å)
|-
| 0.9572 || 104.52 || 3.1589 || 93.2 || 0 || 0.5564 || -2q(H) || 0.1546
|}

*[[DL_POLY FIELD file for the TIP4P/2005 model]]
*[http://emoles.quim.ucm.es/frames_en.html GROMACS topology file for the TIP4P/2005 model]
==Phase diagram==
The [[Phase diagrams | phase diagram]] of the TIP4P/2005 model is given in a publication by Abascal, Sanz and Vega.
*[http://dx.doi.org/10.1039/b812832d Jose L. F. Abascal, Eduardo Sanz and Carlos Vega "Triple points and coexistence properties of the dense phases of water calculated using computer simulation", Physical Chemistry Chemical Physics '''11''' pp. 556-562 (2009)]
==Surface tension==
The [[surface tension]] has been studied for the TIP4P/2005 model by Vega and Miguel.
*[http://dx.doi.org/10.1063/1.2715577 C. Vega and E. de Miguel "Surface tension of the most popular models of water by using the test-area simulation method", Journal of Chemical Physics '''126''' 154707 (2007)]
==Self-diffusion coefficient==
The TIP4P/2005 potential has a [[Diffusion |self-diffusion]] coefficient, in bulk water at 298 K, of 0.21 Å2 ps−1 in a classical simulation of 216 water molecules (experimental value: 0.23 Å2 ps−1).
*[http://dx.doi.org/10.1063/1.2925792 Thomas E. Markland, Scott Habershon, and David E. Manolopoulos "Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice", Journal of Chemical Physics '''128''' 194506 (2008)]
==References==
#[http://dx.doi.org/10.1063/1.2121687 J. L. F. Abascal and C. Vega "A general purpose model for the condensed phases of water: TIP4P/2005", Journal of Chemical Physics, '''123''' 234505 (2005)]
#[http://dx.doi.org/10.1063/1.2215612 C. Vega, J. L. F. Abascal and I. Nezbeda, "Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice", Journal of Chemical Physics, '''125''' 034503 (2006)]
[[Category: Water]]
[[Category: Models]]
{{numeric}}