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Carl McBride (talk | contribs) (New page: [http://ganter.chemie.uni-dortmund.de/MOSCITO/index.shtml Moscito], developed at the University of Dortmund, is designed for condensed phase and gas phase molecular dynamics simulation...) |
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[http://ganter.chemie.uni-dortmund.de/MOSCITO/index.shtml Moscito], developed at the University of Dortmund, is designed for condensed phase and gas phase [[molecular dynamics]] simulations of molecular aggregates. Standard molecular mechanics | [http://ganter.chemie.uni-dortmund.de/MOSCITO/index.shtml Moscito], developed at the University of Dortmund, is designed for condensed phase and gas phase [[molecular dynamics]] simulations of molecular aggregates. Standard molecular mechanics | ||
[[Force fields |force-fields]] such as [[AMBER]], [[OPLS]], [[CHARMM]] and [[GROMOS]] can be employed. Simulations can be carried out in different ensembles such as NVE, NVT or NPT using the weak coupling scheme. (Smooth | [[Force fields |force-fields]] such as [[AMBER]], [[OPLS]], [[CHARMM]] and [[GROMOS]] can be employed. Simulations can be carried out in different ensembles such as [[Microcanonical ensemble |NVE]], [[Canonical ensemble |NVT]] or NPT using the weak coupling scheme. (Smooth particle mesh) | ||
[[Ewald sum |Ewald summation]] is used for long range electrostatic interactions. | [[Ewald sum |Ewald summation]] is used for long range electrostatic interactions. | ||
[[Category: Materials modeling and Computer simulation codes]] | [[Category: Materials modeling and Computer simulation codes]] | ||
Revision as of 15:15, 3 September 2007
Moscito, developed at the University of Dortmund, is designed for condensed phase and gas phase molecular dynamics simulations of molecular aggregates. Standard molecular mechanics force-fields such as AMBER, OPLS, CHARMM and GROMOS can be employed. Simulations can be carried out in different ensembles such as NVE, NVT or NPT using the weak coupling scheme. (Smooth particle mesh) Ewald summation is used for long range electrostatic interactions.