[gmx-users] question about PME
ale.odinokov at gmail.com
Fri Sep 4 12:36:30 CEST 2009
We calculate the potential of mean force (PMF) for the ion pair AB (the
solute) in a solvent. The computation is made in terms of the COM pulling.
The PMF includes both the solute-solvent and intrasolute interactions. We
are interested only in the solvation energy, i. e. the electroststic
interaction between A and B must be eliminated from the PMF. The question
is, whether we have to subtract the true Coulomb energy 1/R (R is the
inter-ionic distance) or this term is distorted during the PME computation
and must be modified in some way before being subtracted.
Thanks in advance for your help,
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