[gmx-users] OPLS3 forcefield

[Smith, Micholas D.]

As far as I know, OPLS3 is a commercial force-field only for Desmond (not in gromacs). Jorgensen does have an opls/aa/m (I believe that is the name) topology generator on his webpage: 

http://zarbi.chem.yale.edu/ligpargen/oplsaam_gmx_tutorial.html

This will generate a pair of itp and gro files with assigned custom OPLS types for the atoms (along with charges). 

-Micholas

===================
Micholas Dean Smith, PhD. MRSC
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics

________________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Neha Gupta <nehaphysics17 at gmail.com>
Sent: Saturday, April 07, 2018 9:36 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] OPLS3 forcefield

Hi gromacs users,

How to generate OPLS3 force field parameters for an organic molecule?

I want to build an automated topology file using OPLS3 force field. How to
proceed?

Thanks,
Neha
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