Description
| - MACSIMUS is a free open-source package for classical molecular modeling and simulation maintained by Jiri Kolafa. It implements most standard atomistic molecular models (Lennard-Jones, exp6, Buckingham), methods (Verlet/SHAKE and Gear; Ewald summation), thermostats (Nose-Hoover, Berendsen, Andersen), barostat. Range of supported quantitues include RDFs, structure factor, full pressure tensor, viscosity (EMD, NEMD), surface and interfacial tension, conductivity, cross section, essential dynamics, etc. Although the name is derived from MACromolecular SIMUlation Software, it is now oriented to models with polarizability. It comes with a number of utilities including trajectory viewer. The code is optimized by the linked-cell list method and thread-based parallelization. The package is available at http://www.vscht.cz/fch/software/macsimus
- MACSIMUS is a free open-source package for classical molecular modeling and simulation maintained by Jiri Kolafa. It implements most standard atomistic molecular models (Lennard-Jones, exp6, Buckingham), methods (Verlet/SHAKE and Gear; Ewald summation), thermostats (Nose-Hoover, Berendsen, Andersen), barostat. Range of supported quantitues include RDFs, structure factor, full pressure tensor, viscosity (EMD, NEMD), surface and interfacial tension, conductivity, cross section, essential dynamics, etc. Although the name is derived from MACromolecular SIMUlation Software, it is now oriented to models with polarizability. It comes with a number of utilities including trajectory viewer. The code is optimized by the linked-cell list method and thread-based parallelization. The package is available at http://www.vscht.cz/fch/software/macsimus (en)
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