Hello users,
I want to implement the charges calculated using the gaussian/chelpg method for my ligand for a simulation. I have done the calculations and substituted the relevant charges in the .itp file of the ligand. I was wondering wether i should change the cgnr number to a single value or not since there is no charge neutrality within the individual groups after the substitution of the chelpg charges? After calculation of charges i am getting a small residual charge of 3e-06 for my ligand. My ligand should be neutral. Is this small residual going to impact my simulations? Is there any other changes that i need to make while using these new charges? Thanks in advance..Prasenjit 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
