Dear Suntaro,
> 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.
Why not using R.E.D. Server? any researcher can use 8 cpu cores...
> 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?
Yes, you can do that (however, provide the correct file name_s_ IN
AGREEMENT WITH THE P2N FILE)- we did exactly that for a user ;-)
This corresponds to a pseudo "Re-fit" mode...
regards, Francois
> (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 Wed May 18 2011 - 02:30:02 PDT
