[gmx-developers] Energy and force computation on a virtual atom

Perego Claudio claudio.perego at phys.chem.ethz.ch
Thu Apr 14 12:30:58 CEST 2016


I am trying to understand how to compute, in the framework of gromacs library functions, the potential energy of a virtual atom/molecule in some position R of my system (with wdv and pme electrostatic). Basically this is what a test particle insertion calculation does at each insertion.
Moreover I would like to compute the pair interaction of this virtual particle on each of its neighbouring (real) atoms. Is that possible? Which routines and functions should I call?

Thank you in advance

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