MDynaMix is a general purpose molecular dynamics code for simulations of
mixtures of rigid or flexible molecules, interacting by standard
molecular-mechanics force field including electrostatic and Lennard-Jones
potentials for electrostatic interactions as well as terms describing covalent
bonds, angles and dihedral angles. The program is well suited for simulations of
flexible molecules based on the double time step algorithm. Alternatively, rigid
bonds can be treated by the SHAKE algorithm. Algorithms for NVE, NVT, NPT and
anisotropic NPT ensembles are implemented. The long-range electrostatic
interactions are treated by the Ewald summation method, or alternatively by a
reation field or simple cutoff. The program can be run both in sequential and
parallel execution, in the latter case the MPI parallel environment is required.
From v.5.1 possibility for taking into account quantum motion of nuclei using
Path Integral approach is implemented. Expanded ensemble mode of simulations for
calculation of solvation free energies is added in v.5.2.