[gmx-users] Re: OPLS

[Bert de Groot]

Nguyen Hoang Phuong wrote:
> 
> Dear Bert,
> 
> I would like to try to use the force field OPLS96 with GROMACS. Do you
> know some manual about this?
> 

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?

cheers,

Bert

____________________________________________________________________________
Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11 
37077 Goettingen, Germany

tel: +49-551-2011306, fax: +49-551-2011089

email: bgroot at gwdg.de
http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
____________________________________________________________________________