[gmx-users] Re: OPLS

David van der Spoel spoel at xray.bmc.uu.se
Mon Mar 4 16:08:40 CET 2002

On Mon, 4 Mar 2002, Bert de Groot wrote:

>as fas as I can see, OPLS is currently not supported, but in principle everything 
>you need about how to introduce a new forcefield should be in the gromacs manual 
>(pdf and online), although this is not a trivial task of course. I think there have 
>been attempts by others (David?) to include OPLS into gromacs, but those apparently 
>haven't made it into the distributed version. As you've probably seen, there was 
>recently a discussion in the gromacs users mailing list about inluding the AMBER 
>forcefield. I'm therefore sending a copy of this to the list. Maybe somebody
>wants to add/correct/contribute something?

In principle what has to be done is to read in the OPLS files and write 
them to gromacs format. It can be quite complicated when generating 
residues etc. There is some old code in src/kernel (opls2rtp.c) which was 
used for some peptide simulations.

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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