[gmx-users] LJ12-4 and other function forms
francijing at gmail.com
Mon Jan 6 18:01:21 CET 2014
Very thankful for your reply.
I've tried using tables, but the speed is significantly slower that I am
Maybe the only way is to modify the code?
On 2014-01-03 07:06, Francis Jing wrote:
> Dear GROMACS users:
> The Shinoda-DeVane-Klein model is a fine-tuned coarse-grained force field
> that can reproduce a variety of properties. DOI: 10.1039/B808701F
> But its function forms (LJ9-6 and LJ12-4) are not supported by GROMACS.
> Could anyone provide instructions on how to implement this? Or has it been
> scheduled to do so?
> Thanks in advance,
> You can do it using tables.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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