[gmx-users] monitor energy
ruiqiao at ews.uiuc.edu
Wed Sep 11 20:35:05 CEST 2002
I am trying to compute the interaction energy between groups in my
simulation. I am not clear on how the interaction energy is computed. The
short range interaction is not a problem, but how to compute the
long-ranged electrostatic interaction energy? For example, if one want to
compute the electrostatic interaction between one ion with another group,
how should one proceed?
In addition, Gromacs is reporting LJ interaction, Coul-SR and
Coul-LR for the energies. Since I am using PME, it is confusing to me why
the Coul-SR is still reported.
Thanks for your attention.
Beckman Institute, UIUC
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