gurgo> Hi All gurgo> I am trying to analyze the dynamics of polymer of GlcN residues using gurgo> ffG53a6 force field. gurgo> I made a new building block in .rtp file, but I havenґt the charge of some gurgo> atoms. gurgo> Which is the best procedure to obtein new charges? gurgo> Someone has experience about this? gurgo> Any help would be appreciated
Parameterization is not a trivial task. Often it could be done on the basis of ab initio calculation if no experimental data are available. -- Vitaly V. Chaban School of Chemistry National University of Kharkiv Svoboda 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
