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 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
advance!

regards,

Chi-cheng
-- 
gmx-users mailing list    gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the 
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

Reply via email to