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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 [[Microcanonical ensemble |NVE]], [[Canonical ensemble |NVT]] or | [[Force fields |force-fields]] such as [[AMBER forcefield | 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. | ||
[[Ewald sum |Ewald summation]] is used for long range electrostatic interactions. | [[Ewald sum#Particle mesh | Smooth particle mesh Ewald summation]] is used for long range [[electrostatics |electrostatic]] interactions. | ||
[[Category: Materials modelling and computer simulation codes]] | [[Category: Materials modelling and computer simulation codes]] | ||
Latest revision as of 13:16, 6 February 2008
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.