[gmx-users] RE: Gromacs/user defined functions

[Junfang.Zhang at csiro.au]

Dear Gromacs users,

If I use the potential 
V (rij) = qiqj/(4*Pi*epsilon*rij)+ C6 g(rij) + C12 h(rij) 
where g(rij) and h(rij) are user defined functions,

can you please let me know how to generate table.xvg file, if g(rij) and
h(rij) are dependent on the interaction pairs, for example,
g(rij)=-exp(-Bij*rij)?

Regards and thanks,

Junfang