[gmx-users] Still :Partial charges QM to GROMACS

[nahren manuel]

Dear Gromacs Users, 
I think I did not frame my question correctly tha last time around. Sorry. Lets say for a C-H (alkyl) bond the partial charges ( from SEMI-EMPIRICAL) are (in bracket) ....C(0.234)-H(0.045) . so when I am using united atom ff such as GROMOS96 should I take the partial charges on carbon as sum of partial charges on C and H (which im my eg becomes 0.234 + 0.045 =0.279), ??
 
regards,
nahren



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080716/454d83aa/attachment.html>