Dear Julio,
> I have being trying to get RED up an running at one of our local
> PCs, one running Fedora 18. I have installed amber12/ambertools 13
> (up to date, of course) and gaussian 09. Ante-RED works fine
better using R.E.D. Server/Ante_R.E.D. 2.0 than Ante_R.E.D. 1.X
See
http://q4md-forcefieldtools.org/REDS/news.php#2
> but when trying RED-vIII.5.pl itself I keep getting this error:
> command: perl RED-vIII.5.pl > RED-vIII.5.log
>
> This is the error:
> The RESP-A1 charges are being derived for molecule 1 ... [ FAILED ]
> See the "output(1|2)_m1" file(s)
>
> I get this warning too:
> WARNING: A 2nd column of atom names is detected
> This 2nd column will be used in the PDB (& Tripos) file(s)
That this is normal: You used P2N file(s) with two column of atom names.
> After checking output1_m1 i found the following:
> Methanol
> Point Charges Before & After Optimization
> no. At.no. q(init) q(opt) ivary d(rstr)/dq 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 8
> 0.000000 ********** 0 0.000002 6 1
> 0.000000 -65.956778 0 0.000000
> 7 6 0.000000 ********** 1 0.000000 8
> 1 0.000000 ********** 2 0.000000 9 1
> 0.000000 ********** 3 0.000000 10 1
> 0.000000 ********** 4 0.000000 11 8
> 0.000000 ********** 5 0.000002 12 1
> 0.000000 -65.956778 6 0.000000
RESP was executed but the charges = zero.
Something wrong appended between the MEP computation and the charge
fitting step.
[...]
> I am stumped, any suggestions?
me too ;-)
1) Which QM program do you interface? Gaussian?
If Gaussian which version of Gaussian:
grep Revision JOB1-*.log
if you get "Gaussian 09, Revision B.01,"
-> you need to upgrade to C.01 or D.01 because the MEP is not
printed as it should be in B.01.
2) R.E.D. III.x uses a perl module that often requires a specific
installation:
RED-III.52-Tools-Files> head -n 5 RED-vIII.52.pl
#!/usr/bin/perl -w
# use warnings;
use Math::Round;
use Math::Trig;
use FileHandle;
-> You need to install "Math::Round;": did you install this module?
On our cluster I had to install it on the frontal server, but also on
all the nodes...
regards, Francois
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Received on Tue Sep 03 2013 - 01:00:02 PDT
