Dear Shomesankar Bhunia,
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?
thank you.
regards, Francois
> 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 - 03:00:03 PDT
