[gmx-users] LJ12-4 and other function forms

Francis Jing 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
not contented.

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,
> Francis
>  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
Gromacs Users mailing list

* Please search the archive at http://www.gromacs.org/
Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send
a mail to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list