[gmx-users] implicit solvent GB force table

Chi-cheng Chiu none0421 at gmail.com
Thu Mar 31 21:09:07 CEST 2011

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 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


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110331/6e39975a/attachment.html>

More information about the gromacs.org_gmx-users mailing list