From: Nick Palmer (
Date: Tue May 29 2018 - 11:04:27 CDT

Hello everyone,

I would like to set up a simulation with a large number of different
distance restraints between atoms. I was wondering how I would be able to
do this.

I have looked at colvars, and it seems to do what I want, however all the
information I can find on it shows distance restraints only between two
groups, and I would like to do maybe around 100 groups. I have also seen a
similar question here (
on the mailing list and it was saying to use the freeEnergy calculation's
urestraint command, however I just learned that these methods have been

So is there a way to have a large amount of constraints in one colvars

Thank you in advance!

Nicholas J. Palmer