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 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. > > Sincerely, > > Burri ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[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 (improved alkane dihedrals) with SPCE water molecules. Thank you very much in advance. Sincerely, Burri ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[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 (improved alkane dihedrals) with SPCE water molecules. Thank you very much in advance. Sincerely, Burri ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
