[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

Gromacs Users mailing list

* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list