Dear Karol,
> 3) Now about this RESP recompilation.
> Well I don't know FORTRAN. I checked in the web how I should define the
> integers and so
> on.. so I tried:
> - 2i5 ---> 2i6 - *segmentation fault*
> - 2i5 ---> 2i7 - *segmentation fault*
> so I asked one person who advised:
> - 2i5 ---> i5i6 - finally RESP worked and charges were fine.
This is easy to check if it works:
Calculate the number of MEP points in the Gaussian output:
grep "ESP Fit Center" Gaussian.log | wc -l
You look at the 1st line of the espot file:
head -n 1 espot...
Here is an example below:
[fyd.lynx Mol_m19]$ grep "ESP Fit Center" JOB2-gau_m19-1-1.log | wc -l
1375
[fyd.lynx Mol_m19]$ head -n 1 espot_m19-1-1
33 1375 0 Guanosine
=> "1375" has to be in the two files...
Now, if you modify the RESP program, you will have to modify R.E.D.-III.1:
See section "MAKE ESPOT FILE"; in R.E.D.-III.1 (line 1726)
format HEADER=
.###.#### .## .<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
$nbatoms[$NM], $nbpoint[$NM], $CHR_VAL[$NM], $TITLE[$NM]
You will have to modify the format of $nbpoint[$NM]
regards, Francois
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Received on Mon Jan 12 2009 - 01:17:58 PST
