[gmx-developers] energy re-normalization

Christian Krekeler ch.krekeler at fu-berlin.de
Thu Jan 18 12:19:13 CET 2018

Dear all,

I have a short question. I'm working on replacing the old GC-AdResS
implementation. I would like to avoid to enter into the force kernel and
adjust it there.

In AdResS the interface between hybrid and coarse grained part of the
simulation is the problem. The introduction of the atomistic details can
lead to atoms which are way too close and thus the forces, energies and
velocities are way too high and the simulation crashes. In the old
nb_generic_adress force calculation a force capping was introduced.

Another approach seems to be to re-normalization of specific atom-atom
interaction at that interface whenever an interaction between an atom i
and an atom j is so high that will make the system explode, i.e. if
U_{ij}>U_{cutoff}, then U_{ij}=U_{cutoff}

I'm now looking for some advice on where to best put it.



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