Hii
i am trying to derive RESP charges but at some point the program has
halted. The files generated are espot_m1, espot_m1-1-1,
File4REDDB_m1.pdb, input1_m1,
input2_m1, JOB2-gam_m1-1-1.dat, JOB2-gam_m1-1-1.inp, JOB2-gam_m1-1-1.log,
Mol_m1-o1-qmra.pdb. I have the following output with a instruction to look
for the *"output(1|2)_m1" file(s) *.....which one is the output m1 file
here? what i have to do to run the RESP- charge derivation? 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 /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 4 m 35 s
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Received on Thu Sep 06 2012 - 23:30:02 PDT
