update the README for USER-CGSDK
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@ -13,23 +13,15 @@ lipids and charged amino acids.
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See the doc pages for these commands for details.
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There are example scripts for using this package in
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examples/USER/cg-cmm.
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examples/USER/cgsdk
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This is the second generation implementation reducing the the clutter
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of the previous version. For many systems with long range
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electrostatics, it will be faster to use pair_style hybrid/overlay
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with lj/sdk and coul/long instead of the combined lj/sdk/coul/long
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style, since the number of charged atom types is usually small. To
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exploit this property, the use of the kspace_style pppm/cg is
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recommended over regular pppm. For all new styles, input file backward
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compatibility is provided. The old implementation is still available
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through appending the /old suffix. These will be discontinued and
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removed after the new implementation has been fully validated.
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The current version of this package should be considered beta
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quality. The CG potentials work correctly for "normal" situations, but
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have not been testing with all kinds of potential parameters and
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simuation systems.
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style, since the number of charged atom types is usually small.
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To exploit this property, the use of the kspace_style pppm/cg is
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recommended over regular pppm.
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The person who created this package is Axel Kohlmeyer at Temple U
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(akohlmey at gmail.com). Contact him directly if you have questions.
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@ -38,9 +30,9 @@ The person who created this package is Axel Kohlmeyer at Temple U
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Thanks for contributions, support and testing goes to
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Wataru Shinoda (AIST, Tsukuba)
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Wataru Shinoda (Nagoya University)
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Russell DeVane (Procter & Gamble)
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Michael L. Klein (CMM / U Penn, Philadelphia)
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Michael L. Klein (Temple University, Philadelphia)
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Balasubramanian Sundaram (JNCASR, Bangalore)
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version: 0.99 / 2011-11-29
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version: 1.0 / 2017-04-26
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