[gmx-users] How to calculate scaling factors in the LIE equation

Raghunadha Reddy Burri rburri at gmail.com
Tue Sep 2 06:13:26 CEST 2008

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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