[gmx-users] Integrator sd and pull code possible.
Marvin Philipp Bernhardt
bernhardt at cpc.tu-darmstadt.de
Thu Sep 21 18:20:12 CEST 2017
I am calculating reversible forces in vacuum by constraining two
molecules together using a pull constraint.
For small distances using the md-vv integrator I get repulsive forces
that act on the constraint, however with the sd integrator the forces
somehow only fluctuate around zero. Is there some restriction, that I
can not use sd and pull code together?
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