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MDynaMix is a general purpose molecular dynamics code for simulations of mixtures of either rigid or flexible molecules, interacting by a force field consisting of Lennard-Jones, electrostatic, covalent bonds, angles and torsion angles potentials as well as of some optional terms. Possibility for free energy computations by the expanded ensemble method is included. The program can be run both in sequential and parallel execution, the later within MPI interface. the package includes also utilities for preparing molecular topology files and for trajectory analysis.

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Last updated on 2017-22-03 at 07:07