[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. Chris. -- original me

[gmx-users] 2D umbrella sampling simulation

Your restraint involving group C should use pull_group2, etc, not another copy of pull_group1. Other than that, it looks like a valid approach. Chris. -- original message -- I am going to perform the two-dimensional umbrella sampling using a pair of distances (the distance btw atoms A and

[gmx-users] 2D umbrella sampling simulation

Dear GMX users, I am going to perform the two-dimensional umbrella sampling using a pair of distances (the distance btw atoms A and B, C and B) in the restraints. Could someone please tell whether I can use the current pull code as follows? - ; Pu