AMBER forcefield: Difference between revisions
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\left [ {C_{ij} \over R_{ij}^{12}} - | \left [ {C_{ij} \over R_{ij}^{12}} - | ||
{D_{ij} \over R_{ij}^{10}} \right ] </math> | {D_{ij} \over R_{ij}^{10}} \right ] </math> | ||
==Parameters== | |||
====ff94==== | |||
*[http://dx.doi.org/10.1021/ja00124a002 Wendy D. Cornell, Piotr Cieplak, Christopher I. Bayly, Ian R. Gould, Kenneth M. Merz, David M. Ferguson, David C. Spellmeyer, Thomas Fox, James W. Caldwell, and Peter A. Kollman "A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules", Journal of the American Chemical Society '''117''' pp 5179 - 5197 (1995)] | |||
====ff96==== | |||
====ff98==== | |||
====ff99==== | |||
*[http://www3.interscience.wiley.com/cgi-bin/abstract/72511509/ABSTRACT Junmei Wang, Piotr Cieplak, Peter A. Kollman "How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?", Journal of Computational Chemistry '''21''' pp. 1049-1074 (2000)] | |||
====ff02==== | |||
The ff02 force field is a polarisable variant of ff99. | |||
The charges were determined at the B3LYP/cc- | |||
pVTZ//HF/6-31g* level, and hence are more like "gas-phase" | |||
charges. | |||
*[http://dx.doi.org/10.1002/jcc.1065 Piotr Cieplak, James Caldwell and Peter Kollman "Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases", Journal of Computational Chemistry '''22''' pp. 1048-1057 (2001)] | |||
====ff02EP==== | |||
==External links== | ==External links== | ||
*[http://amber.scripps.edu/dbase.html AMBER parameters] | *[http://amber.scripps.edu/dbase.html AMBER parameters] | ||
==References== | ==References== | ||
#[http://dx.doi.org/10.1016/0010-4655(95)00041-D David A. Pearlman, David A. Case, James W. Caldwell, Wilson S. Ross, Thomas E. Cheatham, Steve DeBolt, David Ferguson, George Seibel and Peter Kollman "AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules", Computer Physics Communications '''91''' pp. 1-41 (1995)] | #[http://dx.doi.org/10.1016/0010-4655(95)00041-D David A. Pearlman, David A. Case, James W. Caldwell, Wilson S. Ross, Thomas E. Cheatham, Steve DeBolt, David Ferguson, George Seibel and Peter Kollman "AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules", Computer Physics Communications '''91''' pp. 1-41 (1995)] | ||
[[category:Force fields]] | [[category:Force fields]] |
Revision as of 15:26, 12 November 2007
Force field
Parameters
ff94
ff96
ff98
ff99
ff02
The ff02 force field is a polarisable variant of ff99. The charges were determined at the B3LYP/cc- pVTZ//HF/6-31g* level, and hence are more like "gas-phase" charges.