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

x.ac.uk>> To: "gmx-us...@gromacs.org<mailto:gmx-us...@gromacs.org>" mailto:gmx-us...@gromacs.org>> Subject: Re: [gmx-users] Speed up simulations with GROMACS with virtual interaction sites Message-ID: <84462751076e544cbb9e12bcca3e2d49389...@mbx12.

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

Hi, There is this ancient gromacs page which I guess you already found: http://www.gromacs.org/Documentation/How-tos/Removing_fastest_degrees_of_freedom Here are a couple of references, the second for using virtual sites for CHARMM lipids: Bjelkmar, P., Larsson, P., Cuendet, M. A., Hess, B. & Li

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

found for protein in the charmm*.ff distribution ? Stéphane -- Message: 3 Date: Fri, 6 Apr 2018 09:33:46 + From: Anthony Nash To: "gmx-us...@gromacs.org" Subject: Re: [gmx-users] Speed up simulations with GROMACS with virtual interaction sites

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

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.