[gmx-users] Double vs. Charged Single bonded Oxygen in GROMOS96.1

Peyman Yamin Peyman.Yamin at cbi.uni-erlangen.de
Mon Oct 27 17:10:33 CET 2008

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?


Peyman Yamin
Lehrstuhl fuer Thermische Verfahrenstechnik
Universitaet Erlangen-Nuernberg
Egerlandstr. 3
91058 Erlangen
Phone: +49(0) - 9131 - 85 27671
Mailto: peyman.yamin at cbi.uni-erlangen.de

More information about the gromacs.org_gmx-users mailing list