Hi, I wish to simulate a ligand-protein system..I have used the prodrg server to create the .itp file for my ligand. I have done gaussian charge calculation for my ligand using the chelpg method. how should i incorporate the gaussian charges into my .itp file. should i copy the charges for heavyatoms and polar/aromatic hydrogens only or i have to compensate for the charges calculated for the non polar/non aromatic hydrogen atoms. waiting for your reply. Thanks so much
Prasenjit Kumar Mukherjee Graduate Student Department of Medicinal Chemistry School of Pharmacy University of Mississippi USA Cell - 662 380 0146 Office - 662 915 1286 _______________________________________________ gmx-users mailing list gmx-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
