Dear Shomesankar Bhunia,
Thanks for your job/data...
- the espot_m1 (MEP output to the RESP format) & the RESP inputs are
correctly generated
- the resp program is found (from the R.E.D. log file)
but the RESP output are not generated: Where are the following output
files: output1_m1, output2_m1, punch1_m1 & punch2_m1
It looks like the RESP program was not executed by R.E.D., or RESP was
not successfully compiled on your system...
-1 which RESP version did you use? that available at
http://q4md-forcefieldtools.org/RED/resp/ or that from the AmberTools?
-2 If I execute 'resp' in a terminal, I get:
lynx:~/red1> resp
usage: resp [-O] -i input -o output -p punch -q qin -t qout -e espot
-w qwts -s esout
do you get a similar message?
(if not your RESP binary is not correctly compiled).
regards, Francois
> Did you use the last version of the R.E.D. III.x tools?
>
> Could you please send to my personal email address the entire R.E.D.
> III.x job (compressed archive file) with the Ante_R.E.D. & R.E.D. III.x
> source codes you used?
>
>
>> 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 - 05:30:02 PDT
