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

Hi, There's no prescription. Check the papers by Åqvist. Ran. 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

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

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

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

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