Dear all,
I am trying to derive RESP A1 charge for a ligand with Icharge=1. I
generated a GAMESS output (*.log)(generated by AntiRED) and used "
RED-vIII.5.pl" for calculation.
I got the following output.
=================================================
======================= Single molecule
===========================
The molecule TITLE is "MOLECULE"
The TOTAL CHARGE value of the molecule is "1"
The SPIN MULTIPLICITY value of the molecule is "1"
===========================================================================
* Selected optimization output *
GAMESS
Optimization OUTPUT looks nice !
* 1 conformation(s) selected *
WARNING:
A 2nd column of atom names is detected
This 2nd column will be used in the PDB (& Tripos) file(s)
WARNING:
No three atom based re-orientation found in the P2N file
Re-orientation will be done according to the GAMESS Algorithm!
* Selected QM Software *
GAMESS
* Software checking *
gamess.00.x [ OK ]
rungms [ OK ]
ddikick.x [ OK ]
resp [ OK ]
The Scratch directory defined for GAMESS is /tmp
Scratch directory for GAMESS [ OK ]
The punch file directory defined for GAMESS is $SCR/$JOB.dat
MEP(s) is/are being computed for molecule 1 ... [ OK ]
See the file(s) "JOB2-gam_m1-1-(X).log"
The RESP-A1 charges are being derived for molecule 1 ... [ FAILED
]
See the "output(1|2)_m1" file(s)
Execution time: 0 h 50 m 3 s
I looked at the output(1|2)_m1 file but i cant conclude anything. Its like
this ( a part of file presented here)
51 2249 1 MOLECULE
3.8981511E+00 -9.6413618E+00 -9.3606430E-01
4.7466735E+00 -1.1461080E+01 -1.2320434E+00
5.4224847E+00 -7.5141061E+00 -8.6283949E-01
7.4220854E+00 -7.7083702E+00 -1.1036052E+00
4.4816368E+00 -5.0735402E+00 -4.8522919E-01
1.3078176E+00 -9.4270490E+00 -6.3449774E-01
7.2522959E-02 -1.1035667E+01 -6.8510030E-01
3.6637582E-01 -7.0338549E+00 -2.6151893E-01
1.8661426E+00 -4.8828374E+00 -1.7454598E-01
9.8373107E-02 -2.7055041E+00 2.7709774E-01
-2.3221161E+00 -3.7062019E+00 4.1801198E-01
-2.3179163E+00 -6.3330989E+00 9.4006139E-02
-4.1328556E+00 -7.6417417E+00 1.0079929E-01
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Received on Thu Sep 19 2013 - 00:00:03 PDT
