018 11:20
To:
gromacs.org_gmx-users@maillist.sys.kth.se<mailto:gromacs.org_gmx-users@maillist.sys.kth.se>
Subject: [gmx-users] Speed up simulations with GROMACS with virtual
interaction sites
Many thanks Anthony
I will read your post blog. I have another quick question: Does the approach
work
omacs.org_gmx-users@maillist.sys.kth.se>
Subject: Re: [gmx-users] Speed up simulations with GROMACS with
virtual interaction sites
Message-ID:
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. &
l 2018 08:51
To: gromacs.org_gmx-users@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 intera
?
Stéphane
--
Message: 3
Date: Fri, 6 Apr 2018 09:33:46 +
From: Anthony Nash <anthony.n...@dpag.ox.ac.uk>
To: "gmx-us...@gromacs.org" <gmx-us...@gromacs.org>
Subject: Re: [gmx-users] Speed up simulations with GROMACS with
virtual intera
-users-boun...@maillist.sys.kth.se] on behalf of ABEL Stephane
[stephane.a...@cea.fr]
Sent: 06 April 2018 08:51
To: gromacs.org_gmx-users@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
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
