This package implements 3 commands which can be used in a LAMMPS input script:

pair_style lj/sdk pair_style lj/sdk/coul/long angle_style sdk

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

See the doc pages for these commands for details.

There are example scripts for using this package in examples/USER/cg-cmm.

This is the second generation implementation reducing the the clutter of the previous version. For many systems with long range electrostatics, it will be faster to use pair_style hybrid/overlay with lj/sdk and coul/long instead of the combined lj/sdk/coul/long style, since the number of charged atom types is usually small. To exploit this property, the use of the kspace_style pppm/cg is recommended over regular pppm. For all new styles, input file backward compatibility is provided. The old implementation is still available through appending the /old suffix. These will be discontinued and removed after the new implementation has been fully validated.

The current version of this package should be considered beta quality. The CG potentials work correctly for "normal" situations, but have not been testing with all kinds of potential parameters and simuation systems.

The person who created this package is Axel Kohlmeyer at Temple U (akohlmey at gmail.com). Contact him directly if you have questions.

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Thanks for contributions, support and testing goes to

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

version: 0.99 / 2011-11-29