[gmx-users] Forces with Constraints

Apoorv Kalyankar apoorvkalyankar at gmail.com
Tue Mar 15 20:33:00 CET 2011

Hello GROMACS users,

I am trying to compute PMF profile for water by integrating the force
profile along a given direction. I take the forces directly from MD.
I am using SETTLE for constraining the geometry of water molecules
(SPC/E model).
My question is that do these forces include the constraint forces or
are these simply the forces on individual atoms at a given snapshot.
If they do not include the constraint forces, then is there a way to
include it because it might affect the dynamics.



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