[gmx-users] electrostatic component of the forces

Julian Mondon-Garrec julian.garrec at epfl.ch
Fri May 25 11:44:12 CEST 2012

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.


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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