[gmx-users] RE : FEP : separating components of dgdl

BON Michael michael.bon at cea.fr
Thu Jan 31 15:29:50 CET 2008


You were right for the bonds, I forgot that I was using constraints = all-bonds.

Could the missing term be the soft core then ? Or is it included in VdW ?

Anyway, I noticed that this problem of hidden extra term happens when I modify something else than a hydrogen. Does it make sense ?
For example, I did N->DUM with all the parameters kept the same : every components of dVdl are 0 (VdW, Coulomb, angle, proper dihedral, Ryck.,  LJ 1-4, position restraint, disp. corr. ), but dVdl/dlambda is -6. Any idea ?

Other question : is there some information available about the "best" settings of soft core parameters with amber99 ?
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