[EMAIL PROTECTED] wrote:
Dear community,
I am trying to figure out how potential energy contributions sum up to the total
potential energy. With g_energy, I can get the following energy contributions of
my solvated protein system:
a) protein-protein
b) protein-solvent
c) solvent-solvent
I have two questions:
1) I guess the total potential energy would be
Etot = a + 0.5*b + c
2) Would there be an additional term coming from water molecule bonded energy
terms? If I call this term d, is there a way to get it? I would finally have:
Etot = a + 0.5*b + c + d
Thank you very much for any info!!
All of the terms in the log file and/or g_energy output that are
energies and are not kinetic or total energies must contribute to the
potential energy. There aren't any other sorts of energies! So all of
the bonded, angle, dihedral, improper, restraint, etc. terms must
contribute.
Mark
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