[gmx-users] Calculating intermolecular energies of water
David van der Spoel
spoel at xray.bmc.uu.se
Tue Oct 28 18:27:22 CET 2014
On 2014-10-28 18:12, Jackson Chief Elk wrote:
> When using g_energy to calculate short-range Coulomb interactions between a dynamically sized group of water, made with g_select, does the output contain both bonded and non bonded contributions?
I don't think this is possible at all. You need to define energy groups
before your simulation.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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