MOSCITO
The MOSCITO simulation program is designed to perform
molecular dynamics
simulations of rigid and/or flexible molecules using classical
molecular mechanics force–fields. Standard molecular mechanics
force-fields such as AMBER, OPLS, CHARMM and GROMOS can be
employed.
Simulations can be undertaken 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.
Moscito runs efficiently on 32bit Intel/AMD architectures
since some essential code has been written in assembly language.
The Moscito distribution comes with a large number of tools for setting
up and analysing MD simulation runs. In addition, Moscito tools can
easily share data with other MD-codes such as GROMACS
and visualization
tools such as Visual
Molecular Dynamics. Complex molecular forcefields
and topologies can be set up easily and also be exported to GROMACS.
Features include:
- Time-reversible Verlet leapfrog algorithm is employed for
propagation.
Intramolecular distance constraints are handled by SHAKE
- 2 different techniques of force routines have been
implemented
- Conventional
reciprocal lattice sum
- FFT-based smooth particle mesh Ewald (SPME) method
using cardinal B-spline interpolation
- Moscito MD code is atomistic,
thus generally each "normal" center of interaction has to exhibit
a non-vanishing mass
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