[gmx-users] How to calculate scaling factors in the LIE equation
r.friedman at bioc.uzh.ch
Tue Sep 2 09:15:17 CEST 2008
There's no prescription. Check the papers by Åqvist.
Raghunadha Reddy Burri wrote:
> Dear all,
> I hope van der waals and electrostatic scaling factors in the LIE
> equation (g_lie) are system dependent (Ref: DK Jones-hertzog et al.
> 1996). Any one please give me a suggestion to calculate Clj and Cqq
> (as per g_lie program) in my protein-ligand system. I used GROMOS96
> 43a2 force field (improved alkane dihedrals) with SPCE water molecules.
> Thank you very much in advance.
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