[gmx-users] Free Energy Calculations with Position Restraints

Daniel Kozuch dan.kozuch at gmail.com
Mon Sep 11 22:19:41 CEST 2017

Hello all,

Is there a way to use the free energy code with position restraints
(similar to the way that the free energy code interacts with the pull
code)? From the manual all I can see that might be relevant is
"restraint-lambdas" but that is apparently only for "dihedral restraints,
and the pull code restraints".

I would like to use position restraints instead of other methods (like pull
or umbrella) because I am using the position restraints to maintain an ice
layer with many atoms while also using NPT ensemble.

Any suggestions are appreciated.


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