[gmx-users] charges in .gro

[Daan van Aalten]

Hi Rama

I would be grateful if you could back up that "not reliable" statement
with some actual examples.

warmest regards

Daan

On Thu, 8 Dec 2005, Rama Gullapalli wrote:

> I guess it depends  on what kind of molecule you are talking about. If it is de novo, you can try PRODRG (Not reliable) or Ab initio methods.
>  Rama
>
> Anthony Cruz <acb15885 at uprm.edu> wrote: Hi:
> I want to know if is possible to create a .gro file that contains the atom
> charges.
>
> Best Regards,
> Anthony
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
>
>
>
>
> ---------------------------------
> Yahoo! Shopping
>  Find Great Deals on Holiday Gifts at Yahoo! Shopping


##############################################################################
Dr. Daan van Aalten                    Wellcome Trust Senior Fellow / Reader
Wellcome Trust Biocentre, Dow Street   TEL: ++ 44 1382 344979
Div. of Biol.Chem. & Mol.Microbiology  FAX: ++ 44 1382 345764
School of Life Sciences                E-mail: see WWW page
Univ. of Dundee, Dundee DD1 5EH, UK    WWW: http://davapc1.bioch.dundee.ac.uk