[gmx-users] OPLS3 forcefield
Smith, Micholas D.
smithmd at ornl.gov
Sat Apr 7 22:48:00 CEST 2018
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:
This will generate a pair of itp and gro files with assigned custom OPLS types for the atoms (along with charges).
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
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