[gmx-users] charges in .gro

[Nathan C. Rockwell]

depends on what "reliable" means...

Is a general definition of the "best" way to derive charges even
possible
for the available choices of force field?

nr

On 12/8/05 12:40 PM, "David van der Spoel" <spoel at xray.bmc.uu.se> wrote:

> 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
>> Wellcome Trust Biocentre, Dow Street   TEL: ++ 44 1382 344979
>> Div. of Biol.Chem. & Mol.Microbiology  FAX: ++ 44 1382 345764
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>