[gmx-users] charges in .gro

[David van der Spoel]

Daan van Aalten wrote:
> Hi Rama
> 
> I would be grateful if you could back up that "not reliable" statement
> with some actual examples.

And indeed the opposite: that ab initio charges *are* reliable...

> 
> 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
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> 
> 
> ##############################################################################
> Dr. Daan van Aalten                    Wellcome Trust Senior Fellow / Reader
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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