Dear Francois,
Thanks for the help. You are right. while typing resp in a terminal i am
getting a reply "killed".
while installing this i am doing this......
cd resp-2.2
make clean
make
su root
cp resp /usr/local/bin/ (moving it to root)
after this when I am typing "resp" I am getting a reply "killed"
I am sending you my makefile.
Than you for the support.
Regards shome
On Thu, Sep 19, 2013 at 5:42 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> 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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- application/octet-stream attachment: Makefile
Received on Thu Sep 19 2013 - 05:30:03 PDT
