[gmx-users] How to generate opls aa parameters for new element myself?

Mark Abraham mark.j.abraham at gmail.com
Tue May 31 19:22:12 CEST 2016


I would start the other way around. Review the literature of who has
successfully modelled a metal surface plus a peptide, and plan to learn
from what they did. It may be clear to use some other software or force


On Tue, 31 May 2016 06:52 Wang Tao <wangtaoone at hotmail.com> wrote:

> Hello,everyone!
> I'm to conduct a MD simulation of a system in which there are plenty of
> neutral Pt atoms . My software is gromacs, and the foece field is opls aa.
> The proplem is ,there is no avalable opls aa force filed parameters for
> Pt.So I plan to generate one myself.But i don't know what the correct
> process is .Can any one provide any instructions,please?
> Thank You
> Tao Wang
> --
> 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