[gmx-developers] Potential Energy Calculations from Topology

Sanyam Kapoor sanyam at nyu.edu
Mon Feb 5 21:15:25 CET 2018

Hello everyone,

I've been trying to familiarize myself with the Gromacs codebase over the
past couple weeks and have figured out various control flows.

My question is in reference to the energy minimization step via "do_steep",
which calls "evaluate_energy". Am I correct in understanding that this is
the only function which calculates the potential energy of a topology
state? It appears that this function is very tightly coupled with the
multi-threading system and hence the concern.

My aim is to build a C wrapper around this function but that will only be
possible if I can get a bare bones energy estimator from the topology.

Apologies for any technically incorrect statement, I don't actually have a
Molecular Dynamics background.

Thank you for the help!
Sanyam Kapoor
Masters in Computer Science
Courant Institute, New York University
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