Hi again dears, I should ask for another comment. I have a Phorphorus to which two Oxygen atoms are bonded. One O is double bonded and the other has only a single bond while being negatively charged. In the topology file I get from prodrg both Os are denoted with OA (GROMOS96.1) atom type. both have the same charge (-0.421) and mass (15.9994). I guess the charge is reasonable for the double-bonded one, but not for the one with a single bond and a free electron. How could I correct this?
Cheers, Peyman -- Peyman Yamin Lehrstuhl fuer Thermische Verfahrenstechnik Universitaet Erlangen-Nuernberg Egerlandstr. 3 91058 Erlangen Phone: +49(0) - 9131 - 85 27671 Mailto: [EMAIL PROTECTED] _______________________________________________ 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
