Hi gmxions, There are many references, say that Zn2+ partial charge should be reduced to ~0.7 rather than the force field default value of 2. In line with that there are many values published for distributed charge in its surrounding ligand atoms in compensation for loss of positive charge of Zn. Now I am having set of values to be distributed for my system's active site residues, say for one SG-Cys, and two NE2-His atoms. My question is that what will be net formal charge for these residues after its specific atoms' charges are modified. In other words, for example, after modifying default partial charge of SG-Cys from -0.8844 to -0.6944, Should I adjust its net formal charge to -1 or to 0? Then on what basis I can adjust rest of the atomsÂ’ partial charges.
Kindly reply me. With thanks! B.Nataraj -- raja [EMAIL PROTECTED] -- http://www.fastmail.fm - Does exactly what it says on the tin _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
