Hi,
I'm interested in getting the ligand-solvent interaction energy from a
periodic, explicit solvent simulation. I know I can use the
subtraction method using sander -y and imin=5 and recruiting cpptraj
with strip/parmstrip to do the same for the parts (solvent and ligand).
I would like to get this energy through the direct method, i.e. by
computing the non-bonded energies between ligand and solvent directly.
It looks like this is possible through sanders LIE facility and this
also seems to be supported with imin=5.
I get a final result in the last two lines of the output
Final LIE Evaluation:
Evals: 10 E(LRT): -3.26 RMS 1.29 E(Disp): -9.96 RMS
1.00 SASA: 247.52 RMS 1.58
I assume E(LRT) is EE (actually 0.5 of the interaction EEL) and E(Disp)
is VWD? I am only interested in the average energy. Judging from an
old email in the archive
http://archive.ambermd.org/201402/0019.html
this result is for full PME and long-range corrections so I would
expect this to be directly comparable to the subtraction method.
Many thanks,
Hannes.
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Received on Fri Apr 17 2015 - 02:30:04 PDT
