OpenScience / Software / Chemistry / Theoretical and Computational / Molecular Dynamics

GROMACS is a very fast molecular dynamics code, which comes with lots of features like PME, a variety of cut-offs, non-equilibrium MD and more. The package includes also other algorithms like normal mode analysis and essential dynamics plus a wealth … Continue reading →

Lennard-Jones Gas Simulation Find Lennard-Jones Gas Simulation at: http://www.ibiblio.org/pub/Linux/science/chemistry/!INDEX.html

gdpc is a program for visualising molecular dynamic simulations Find GDPC at: http://www.frantz.fi/software/gdpc.php

C code for Brenner Potential Molecular Dynamics Find The Brenner Potential at: http://www.rahul.net/pcm/brenner/

The TINKER molecular modeling software is a complete and general package for molecular mechanics and dynamics, with some special features for polypeptides. Find TINKER at: http://dasher.wustl.edu/tinker/

nMOLDYN is a modular program package for the analysis of Molecular Dynamics simulations. It is especially designed for the computation and decomposition of neutron scattering spectra. Find nMOLDYN at: http://dirac.cnrs-orleans.fr/plone/software/nmoldyn/

ORAC is a program for running classical simulations of biomolecules. Simulations can be carried out in the NVE, NPT, NHP, and NVT thermodynamic ensembles. Find ORAC at: http://www.chim.unifi.it/orac/

A Program for Efficient Parallel Molecular Dynamics Find EGO at: http://heller.userweb.mwn.de/ego/

AMMP is a modern full-featured molecular mechanics, dynamics and modeling program. Find AMMP Home Page at: http://www.cs.gsu.edu/~cscrwh/ammp/ammp.html