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

Junfang.Zhang at csiro.au Junfang.Zhang at csiro.au
Wed Jan 4 03:47:39 CET 2006

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,

Regards and thanks,


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