[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

Hi all

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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