Hi, if I want to calculate the free energy of solvation of peptide, because
both van der Waals and Coulombic interactions are important for peptide
so I set couple-lambda0 = none
couple-lambda1 = vdw-q
is it right?
or it's better to choose wo-stage approach to do this work:
van der Waals coupling:
sc-alpha = 0.5 ; use soft-core for LJ (de)coupling
sc-sigma = 0.3
sc-power = 1
couple-moltype = peptide
couple-intramol = no
couple-lambda0 = none ; non-interacting dummy in state A
couple-lambda1 = vdw ; only vdW terms on in state B
Coulombic coupling:
sc-alpha = 0 ; soft-core during (dis)charging can be
unstable!
sc-sigma = 0
couple-moltype = peptide
couple-intramol = no
couple-lambda0 = vdw ; only vdW terms in state A (the previous
state B is now A)
couple-lambda1 = vdw-q ; all nonbonded interactions are on in
state B
Thank you very much!
maggin
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