[gmx-developers] couple_moltype adds exclusions. why?
David van der Spoel
spoel at xray.bmc.uu.se
Sun Nov 25 21:46:15 CET 2012
I'm trying to desolvate a toluene molecule in order to compute the free
energy of solvation. Using mdp settings
free_energy = yes
couple-moltype = toluene
all the non-bonded interactions within the molecule are excluded. Why?
The 1-4 interactions are not taken away, which should lead to imbalance
in the intramolecular interactions. Or am I missing something?
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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