Hi all,
I am trying to get the electrostatic forces acting on each atom as a
function of time. I have checked the list and all the suggestions are
based on rerunning the simulation. Is there not an easy way to print
these forces on the fly ? If not, what is the cleanest way to remove
bonded and vdw components from the forces ? One option could be to set
all the unwanted interaction to zero in the topology file but I am
wondering if there is a safer alternative.
Cheers,
--
Julian Garrec, post-doc
Tel: ++41 (0)21 69 303 27
Web: https://sites.google.com/site/juliangarrec/
Laboratory of Computational Chemistry and Biochemistry
BCH 4201 Ecole Polytechnique Fédérale de Lausanne
CH-1015 Lausanne
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