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

[andrea]

Also, have look to here:

http://gromacs.5086.x6.nabble.com/after-using-ACPYPE-GROMACS-OPLS-itp-file-generated-an-atom-type-like-opls-x-with-mass-0-000-td5012336.html

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