On 4/15/18 7:23 AM, Mark Abraham wrote:
Hi,
You can use energy groups in a tpr for a rerun, but you will not get any
long-range contribution. Neither does any force field that I know of
produce a useful quantity from such a calculation.
Again, I'll bang the drum a little bit for CHARMM here - we do
explicitly target QM interaction energies with (at least) water,
therefore providing a standard of reference for all interaction
energies. There are other cases in which we balance against additional
interactions on the QM level. It's the only force field I know of that
explicitly does this (most others either compute charges in a continuum
model or just go straight for DGsolv).
Decomposing LJ vs. Coulomb within the short-range nonbonded interaction
energy is still totally useless, but I would argue that the total
interaction energy can be meaningful, at least with CHARMM.
-Justin
Mark
On Sun, Apr 15, 2018, 06:46 Sahithya S Iyer <sah2...@gmail.com> wrote:
Hi gmx users,
Can anyone please tell me how to get the values for pairwise interactions
from a gromacs trajectory. I would like to get the pairwise energy
interaction values (van der waal and electrostatics) for each pair.
Thanks in advance,
Sahithya.
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