Hello guys,
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 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)
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
But output2_m1 looks out:
Point Charges Before & After Optimization
no. At.no. q(init) q(opt) ivary d(rstr)/dq 1 6 0.000000 152.218916 0 0.000007 2 1 0.000000 -50.739639 0 0.000000 3 1 0.000000 -50.739639 2 0.000000 4 1 0.000000 -50.739639 2 0.000000 5 8 0.000000 0.000000 -1 0.010000 6 1 0.000000 0.000000 -1 0.000000
7 6 0.000000 152.218916 1 0.000007 8 1 0.000000 -50.739639 2 0.000000 9 1 0.000000 -50.739639 2 0.000000 10 1 0.000000 -50.739639 2 0.000000 11 8 0.000000 0.000000 -1 0.010000
I am stumped, any suggestions?
Best regards.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 02 2013 - 19:00:02 PDT
