[gmx-users] Value output by g_energy
Jackson Chief Elk
jchiefelk at gmail.com
Wed Nov 26 06:45:47 CET 2014
I am testing for water located in the pore of cyclodextrin. I am calculating the interaction energies for water-water, cyclodextrin-water using the programs located at;
The values I get make sense, and compare well to this paper;
I am just double checking that single pair interactions are calculated once, that question came up in group meeting today. Thanks for your help.
> On Nov 25, 2014, at 6:53 PM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> On Wed, Nov 26, 2014 at 1:01 AM, Jackson Chief Elk <jchiefelk at gmail.com>
>> Is g_energy printing out the intermolecular energies for non redundant
> g_energy doesn't print intermolecular energies, redundant or otherwise.
> mdrun computes quantities for a single pair interaction once, because
> that's faster than the alternatives.
> Or does the energy need to be divided by a factor of 2?
> What did your test with a sodium-chloride ion pair 1nm apart in vacuum tell
> you? :-)
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