[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


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