[gmx-users] pull=constraint gives zero forces
alex.bjorling at gmail.com
Tue Oct 2 22:36:57 CEST 2012
I'm using the pull code to maintain the initial structure of a protein
that otherwise deforms. Using pull=umbrella does what I expect it to,
but pull=constraint produces zero forces. I'm using version 4.5.5 with
the MARTINI force field.
The pull=umbrella mdp contains the following,
and gives the following pullf output:
For such runs, the group COM:s stay within 0.1 nm of their initial
positions, throughout a long trajectory.
The pull=constraint mdp starts with
and produces the pullf output
For these runs, the group COM:s move around freely. I guess I'm doing
something wrong but can't work out what. I've tried specifying k:s for
the contraint runs, and tried removing all other constraints in the
molecule. I've tried to comply with the manual's instructions but to
PhD candidate, University of Gothenburg, Sweden
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