Dear gromacs users i d like to know about charge distribution in .itp file that how can fix the charge of atoms for instance, i simulated Aspirin in Human serum albumin, and i want to know about their charges in an article charge distribution was as below, but in my .itp file (aquired by PRODRG server) i had 11 atoms instead of 13 atoms please help me how can fix partial charges? thanks for any hint
Atom numberAtom TypeNameCharge groupPartial ChargeMass ------------------------------ 1OMOL1−0.635 15.99942CCK10.27 12.0113OMOM1−0.635 15.99944CCJ20 12.0115CR1CI 20 13.0196CR1CH20 13.0197CR1CG30 13.0198CR1CF30 13.0199CCE30 12.01110OAOD40 15.999411CCB40.38 12.01112OOC4−0.38 15.999413CH3CA50 15.035 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
