Dear Francois,
Thank you for your reply.
I have introduced R.E.D. III.4 tools with g03 rev E.1.
I want to derive RESP charges of a new residue which are compatible with
Amber 03 force field using many initial conformations.
So I am conducting the series of commands described in
‘
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php’.
However, I bumped into a problem in the stage of Gaussian jobs of
‘perl RED-vIII.4.pl’. The problem is that it takes too much time.
So I am going to execute the Gaussian jobs in advance
where the log files are named after those RED-vII.4.pl will make,
then execute RED-vIII.4.pl with commenting out
“system("$gauss JOB1-gau_m$NM-$NC.com");” in RED-vIII.4.pl.
Can this have a bad effect on the procedure for making RESP charges?
Best regards, Shuntaro
(2011/05/16 15:07), FyD wrote:
> Dear Chiba Suntaro,
>
>> I am deriving RESP charges of a new residue using Gaussian 09 rev B.01
>> (g09).
>>
>> According to ‘AmberTools Bug Fixes (http://ambermd.org/bugfixesat.html)
>> <http://ambermd.org/bugfixesat.html%29>‘,
>> “In Gaussian09 rev B.01, the facility to write out the electrostatic
>> potential
>> on a grid of points was inadvertently deleted.”
>
> - You could use the R.E.D. III.4 tools with GAMESS or Firefly, or
> - You could also use R.E.D. Server 2.0, which interfaces GAMESS,
> Firefly or Gaussian 09 version A2 (or Gaussian 3003 version E.01).
>
> See http://q4md-forcefieldtools.org/
>
> regards, Francois
>
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Received on Tue May 17 2011 - 20:00:03 PDT
