Hii
I am trying to calculate the RESP charges using RED-vIII.5. tools. but i
am getting the following error. what I have to do. Thanks in advance.
* 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 .
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 ... [ FAILED ]
See the file(s) "JOB2-gam_m1-1-(X).log"
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Received on Thu Sep 06 2012 - 06:00:03 PDT
