[gmx-users] RE: 2D umbrella sampling simulation

mjyang mjyang at hku.hk
Sat Oct 26 10:56:55 CEST 2013

Dear Chris,

   Thanks for your information. It is really helpful to me.

From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] On Behalf Of Christopher Neale [chris.neale at mail.utoronto.ca]
Sent: Friday, October 25, 2013 8:19 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] 2D umbrella sampling simulation

unfortunately not. It will be done eventually though: to follow the progress of that feature, check out: http://redmine.gromacs.org/issues/1346

If you have to do that, there is a patch that I posted on that same redmine page (posts 8 and 9) to allow this in gromacs 4.0.5.


-- original message --

   Thanks for your check. Yes, it should be pull_group2 for C. In this case, the two distances have a reference group B. What about the case in which no common reference group is shared with the two distances, e.g. distance1 is defined as A-B and distance2 as C-D? Can current gromacs codes perform 2D umbrella sampling for this problem?

Many thanks.

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