[gmx-users] LR electrostatics in single point energy calculations

rajat desikan rajatdesikan at gmail.com
Wed Jan 15 13:22:21 CET 2014

Hi All,
I was wondering about the long range electrostatics while calculating
single point energies. I did a cursory calculation for a protein in water
(PME) and found that the LR electrostatic terms were zero. I know that the
per-particle decomposition of the LR electrostatics is non trivial. I was
wondering if there is a way to do it in Gromacs?


Rajat Desikan (Ph.D Scholar)
Prof. K. Ganapathy Ayappa's Lab (no 13),
Dept. of Chemical Engineering,
Indian Institute of Science, Bangalore

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