[gmx-users] parameters of ligand for force field OPLS

[andrea]

Hi,
have look here:

http://code.google.com/p/acpype/wiki/TutorialAcpype4GromacsOPLS

it seems so but it is experimental.

cheers

and


On 20/02/2014 22:30, Mahboobeh Eslami wrote:
> hi GMX users
> can i use acpype program for ligand preparation in simulation by gromacs?
> how can i produce the parameters of ligand for force field OPLS?
> thanks a lot

-- 
Andrea Spitaleri PhD
D3 - Drug Discovery & Development
Istituto Italiano di Tecnologia
Via Morego, 30 16163 Genova
cell: +39 3485188790
http://www.iit.it/en/d3-people/andrea-spitaleri.html
ORCID: http://orcid.org/0000-0003-3012-3557