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
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
2 matches
Mail list logo
