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

[Anthony Nash]

Hi,

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!

https://distributedscience.wordpress.com/2017/06/19/speeding-up-md-simulations-in-explicit-solvent/ 

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

Thanks

Stéphane

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