Dear Sindrila Dutta Banik,
> The gaussian version is 09 B.01 in my case. Is there any option to
> run RED tools with the mentioned version of Gaussian.
- If you do want to use Gaussian B.01 look at
http://ambermd.org/bugfixesat.html you can find:
"In Gaussian09 rev B.01, the facility to write out the electrostatic
potential on a grid of points was inadvertently deleted. This means
that antechamber and resp jobs won't work as they should. Fernando
Clemente of Gaussian has kindly provided a script to work around the
problem. Download the fixreadinesp.sh file, and follow the
instructions there. (Note: you will have to make the script executable
by typing chmod +x fixreadinesp.sh.) "
get
http://ambermd.org/fixreadinesp.sh and apply what is described there.
However, this is not implemented in the R.E.D. tools.
You could also:
- Order Gaussian C.01 and use it with R.E.D.
- Install Firefly/GAMESS and use it/them with R.E.D.
- Directly use Gaussian 03 E.01 or 09 C.01 and R.E.D. Server/R.E.D. IV
at
http://q4md-forcefieldtools.org/REDS/
regards, Francois
> ________________________________
> From: FyD <fyd.q4md-forcefieldtools.org>
> To: q4md-fft.q4md-forcefieldtools.org; Sindrila Dutta Banik
> <sindrila85.gmail.com>
> Cc: AMBER Mailing List <amber.ambermd.org>
> Sent: Wednesday, 26 September 2012 7:12 PM
> Subject: Re: [AMBER] [q4md-fft] Problem related to the installation of RED
>
> Dear Sindrila Dutta Banik,
>
>> I have installed the RED Tools version 5. I generated p2n file using
>> Ante-RED and log file using gaussian. Now I want to generate mol2 file
>> using RED.
>>
>> I use the command: perl RED-vIII.5.pl > test.log
>>
>> but it shows the following error message
>>
>> The RESP-A1 charges are being derived for molecule 1......
>> see the "output(1|2)_m1" file(s) [Failed]
>>
>> I am also sending the output1_m1, output2_m1, punch1_m1 and punch2_m1
>> files.
>
> You can find in the punch1_m1 file:
> [...]
> 1 6 0.000000 ********** 0 0.000000
> 2 1 0.000000 ********** 0 0.000000
> 3 1 0.000000 ********** 0 0.000000
> 4 1 0.000000 ********** 0 0.000000
> 5 16 0.000000 ********** 0 0.000002
> [...]
> so there is clearly a problem...
>
> - Which Gaussian version do you use?
> Do you use Gaussian 09 B.01?
>
> "grep Revision Gaussian.log" should provide you something like:
> Gaussian 09, Revision X.XX
>
> If you get B.01 use another Gaussian version; B.01 has a bug and we
> did not include this problem in the R.E.D. source code... We have to
> do that.
>
> - If your Gaussian version is different from Gaussian 09 B.01, please
> send to my personal email address the entire archive/compressed R.E.D.
> job (rename before the .com file into .com.txt so that your email will
> not be blocked by mail servers; check for viruses)
>
> - You might submit your P2N file to R.E.D. Server and compare the
> punch file...
>
> regards, Francois
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Received on Thu Sep 27 2012 - 03:30:03 PDT
