MOSCITO **AWOL**

Last Updated on August 7, 2018

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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