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, in a periodic rectangular, hexagonal or truncated octahedron cell.
Rigid bonds are constrained by the SHAKE algorithm. In case of flexible molecular models the double time step algorithm is used. Algorithms for NVE, NVT and NPT (including anizotropic NPT) statistical ensembles are implemented. Ewald summation is used for treatment of the electrostatic interactions. Computations of solvation free energies can be done by the expanded emsembles method with Wang-Landau optimization.
The program can be run both in sequential and parallel execution. The parallel version employs “replicated data” strategy. It can be run on any parallel architecture or workstation cluster with MPI parallel environment installed.
Utilities for preparation of molecular description files and for trajectory analysis are included.
The code is highly universal. It uses only standard Fortran statements and no external libraries (except MPI for parallel execution).
Website: www.fos.su.se/~sasha/mdynamix
Support: BitBucket Code Repository
Developer: Alexander Lyubartsev and Aatto Laaksonen
License: GNU General Public License
MDynaMix is written in Fortran. Learn Fortran with our recommended free books and free tutorials.
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