The files in this directory are a user-contributed package for LAMMPS.

The person who created these files is Axel Kohlmeyer (akohlmey@cmm.chem.upenn.edu). Contact him directly if you have questions.

The current version of this package should be considered beta quality. The CG potentials work correctly and well, but there will be optimizations, cleanups and additional tools to aid in setting up and analyzing simulations with this package added in the next months.

This package implements 4 commands which can be used in a LAMMPS input script:

pair_style cg/cmm pair_style cg/cmm/coul/cut pair_style cg/cmm/coul/long and angle_style cg/cmm.

See the documentation files for these commands for details.

There is also an cg-cmm example directory under examples/USER with sample inputs and outputs.

These styles allow coarse grained MD simulations with the parametrization of Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007) (cg/cmm), with extensions to simulate ionic liquids, electrolytes, lipids and charged amino acids (to be published soon).

Thanks for contributions, support and testing goes to

Wataru Shinoda (AIST, Tsukuba) Russell DeVane (CMM / U Penn, Philadelphia) Balasubramanian Sundaram (JNCASR, Bangalore) Michael L. Klein (CMM / U Penn, Philadelphia)

version: 0.98 / 2008-01-31