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 Wed Sep 26 2012 - 07:00:04 PDT
