[gmx-users] intermolecular energy

Jones de Andrade johannesrs at gmail.com
Sat Jun 23 01:49:13 CEST 2007

Hi all.

Well, I have a question on the usage of g_energy.

I'm simulationg a really small test molecule, CF4. No problems with
parameter, even nmol flag was used.

My question(s) is a bit of usage or interpretation.

The intermolecular energy in the liquid should no be equal to the sum of the
LJ, coulomb(SR, coulb(LR) and Disp Correction? And, that correct, shouldn't
it be equal also to the potential energy minus bond minus angle bending
energies? What am I missing, that is making me have both different?

Another question: what exactly is the "coul. recip." standing for? I
expected it had to be included in the above sums also, but the high values
it yelds would be nonsense.

Thanks a lot in advance!

Sincerally yours,

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