[gmx-users] Speed up simulations with GROMACS with virtual interaction sites

Anthony Nash anthony.nash at dpag.ox.ac.uk
Fri Apr 6 11:33:50 CEST 2018


I tried something like this about a year ago and I put an instructional blog post together. Warning: it was pulled together from a paper I found and not my own efforts although I did get it to work. Any questions I might not be able to respond, I'm on vacation!


Kind regards
Anthony Nash PhD MRSC
Department of Physiology, Anatomy, and Genetics
University of Oxford
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [gromacs.org_gmx-users-bounces at maillist.sys.kth.se] on behalf of ABEL Stephane [Stephane.ABEL at cea.fr]
Sent: 06 April 2018 08:51
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] Speed up simulations with GROMACS with virtual     interaction sites

Hi gmx users,

I know that it is possible to speed up  the simulations by a factor 2 (by using a larger timestep) in GROMACS with virtual interaction sites. By I do not find a clear procedure on the web in particular if I use CHARMM. Do you have any pointers or procedures and examples of mdp files to share with me



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