[gmx-users] another pull-code question
Gavin Melaugh
gmelaugh01 at qub.ac.uk
Thu Jul 1 19:16:19 CEST 2010
Hi All
I am using COM pulling to pull two molecules together in order to
calculate the potential of mean force and the pulling is fine. I am
using pull = umbrella for the pulling as I am following
the tutorial on the website. If I use pull = constraint does this still
pull the molecules together, and if so do you still then need to
perform umbrella sampling on the configurations generated? I am a little
confused as I don't understand how the molecules pull together if they
are constrained.
Many Thanks
Gavin
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