[gmx-users] Re: charge atoms

Vitaly Chaban chaban at univer.kharkov.ua
Tue Sep 2 23:18:17 CEST 2008

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

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