Nagoya Atomistic-simulation Package (NAP) consists of several programs that perform parallel molecular dynamics simulation ( pmd ), hybrid quantum-mechanical/classical-mechanical simulation ( qmcl ), nudged elastic band method ( neb ), and potential parameter fitting ( fitpot ). The program, pmd , includes various interatomic potentials for metals and semiconductors, and uses spatial decomposition technique for the parallelization, and cell-list method for efficient neighbor search.

• Ryo KOBAYASHI
• Assistant Professor in the department of mechanical engineering, Nagoya Institute of Technology. (2014-01-07)

See the manual web site below, http://locs.bw.nitech.ac.jp/~kobayashi/pmd_manual

For the short test, whether or not you can use this program in your environment,

$ ./configure --prefix=$(pwd)
$ cd pmd/
$ make
$ cd ../sample
$ ../pmd/pmd

If it works, you can use this program. For details, please see the manual or ask me via e-mail (kobayashi.ryo[at]nitech.ac.jp).

This software is released under the MIT License, see LICENSE.