AMBER Archive (2009)

Subject: Re: [AMBER] number-of-EPS-exceeds-MAXESP

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Mon Jan 12 2009 - 01:43:48 CST

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_at_lynx Mol_m19]$ grep "ESP Fit Center" JOB2-gau_m19-1-1.log | wc -l
1375
[fyd_at_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

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber