Plumed and Constrained Atoms
Frank von Horsten
xxx.f... at gmail.com
Fri Mar 13 10:57:06 UTC 2015
I have a question regarding constrained atoms in combination with
metadynamics using plumed.
I have a small system in which I want to constrain some atoms. This works
as expected when I run the calculation without plumed.
However, with plumed turned on, one of the constrained atoms starts moving.
The only difference is that this atom is part of the collective variable
CV, which is defined as the distance between that atom and another
A look on the forces shows that these are not zero for the constrained
atom, which is part of the CV when plumed is on.
So the question is, whether the constraints are not applied to atoms, which
are part of the CV? Or in other words: is this a bug or a feature?
I tested this for CP2K 2.5.1 + plumed 1.3 and one of the latest SVN
versions + plumed 2.1.1. Also it happens for FIST and QUICKSTEP.
Thanks and best wishes
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