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/cgsdk

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.

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 (Nagoya University) Russell DeVane (Procter & Gamble) Michael L. Klein (Temple University, Philadelphia) Balasubramanian Sundaram (JNCASR, Bangalore)

version: 1.0 / 2017-04-26