[gmx-users] Re: charge atoms

[Vitaly Chaban]

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: chaban at univer.kharkov.ua
skype: vvchaban