> The gomacs automatically choose opls_283 (atom number 5 in topol.top above) > as C-alpha (CA), > instead of opls_224B, the usual C-alpha for amino acids. If I manually > replace CA from opls_283 > (charge=0.04) to opls-224B (charge=0.14), then the total charge improves to > be 0.99. Is this the > correct way to fix the problem of non-integer total charge in this case? If > so, is 0.99 for total > charge close enough to 1 so I can move on to the next stage?
I'm sure the correct way to fix your problem is to check every interacting site if it has got that charge it should have got according to the force field model you currently apply. You are also advised to consult the original papers which describes the derivation of the mentioned charges. -- Vitaly V. Chaban School of Chemistry National University of Kharkiv Svobody sq.,4, Kharkiv 61077, Ukraine email: [EMAIL PROTECTED] skype: vvchaban _______________________________________________ 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
