[gmx-users] implicit solvent and generic interaction

[Makoto Yoneya]

Dear GROMACS experts:

I'm using a GB implicit solvent function in ver. 4.5.4.
When I switched on GMX_NB_GENERIC with implicit_solvent=GBSA,
I've got the message,
"Fatal error:
Death & horror! GB generic interaction not implemented".

I'm wondering that is it difficult to add some code to nb_generic.c
for the generic GB electrostatic interaction?
If it is not, I'd like to try.
I'd like to use GMX_NB_GENERIC for my own modified version of 
nb_generic.c to utilize Weeks-Chandler-Andersen (WCA) potential.
And I'd like to use the WCA potential with the GB implicit solvent.
Any info. will be welcome.

Thank you for advance.

Makoto Yoneya, Dr.
AIST, Tsukuba
JAPAN

Makoto Yoneya, Dr.
http://staff.aist.go.jp/makoto-yoneya/