[gmx-users] electrostatic energy calculation
alexanderwien2k at gmail.com
Tue Aug 2 12:19:03 CEST 2016
g_energy or gmx energy just lists the short-ranged non-bonded potential
energies of those species which have been already indicated in *.mdp file
by "energygrps", like energygrps = A B C, then g_energy would offer you
something like Coul-SR: A-B , LJ-SR: B-C and so on.
On Tue, Aug 2, 2016 at 11:26 AM, Maryam Kowsar <maryam.kowsar at gmail.com>
> Dear all,
> I want to calculate the electrostatic energy (coulomb SR and LR) for a set
> of molecules during the whole simulation. I used g_energy -f ener.edr -o
> (with or without -nmol option), but it only gives me 1 average output for
> the last step.I tried g_enemat -f -etot (-emat) but it stops needing a
> group.dat file. Is there a way to calculate coulomb energy in all steps
> preferably for a set of desired charged molecules?
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