Dear all, In some papers, authors often said that the atomic charges in ligand were derived from the electrostatic potential that was determined by QM calculation. Who can tell me the detail of this calculation?
If I know the atomic charges, Can I use them in my top file? Any reply is appreciated _______________________________________________ gmx-users mailing list [email protected] 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
