[gmx-users] implicit solvent GB force table
none0421 at gmail.com
Thu Mar 31 21:09:07 CEST 2011
I have been tracking the code for implicit solvent,
According to the gromacs paper on implicit solvent, J Comp Chem 31:2593,
2010, the GB force is tabulated in the X = Rij Ci Cj dimension.
However, the tabulated function, which I think is stored in fr->gbtab, is
only used in the function gb_bonds_tab().
I could not find the function of X applied in the calc_gb_chainrule()
function. Does the gbtab applied on dvda and dadx elsewhere? Thanks in
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