[gmx-users] implicit solvent GB force table

Hi, I have been tracking the code for implicit solvent, i.e. src/mdlib/genborn.c 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

Re: [gmx-users] implicit solvent GB force table

Hi! The tabulated function is applied to all interactions, both bonded and non-bonded. The function is initialized in make_gb_table(), and accessed in the non-bonded kernels the same way as other tabulated functions are accessed. See GBtab[nnn] in the kernels for more details. In