Dear Shomesankar Bhunia,
> 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?
See
http://q4md-forcefieldtools.org/RED/resp
http://q4md-forcefieldtools.org/RED/resp/#intro
resp
inputs outputs
1st stage: input1_m1, espot_m1 -> output1_m1, punch1_m1, qout1_m1
2nd stage: input2_m1, espot_m1, qout1_m1 -> output2_m1, punch2_m1, qout2_m1
if($CHR_TYP eq "RESP-A1") R.E.D. executes:
1st stage ($NM = molecule number)
resp -O -i input1_m$NM -e espot_m$NM -o output1_m$NM -p punch1_m$NM -q
qout_m$NM -t qout1_m$NM -w qwts_m$NM -s esout_m$NM
2nd stage
resp -O -i input2_m$NM -e espot_m$NM -o output2_m$NM -p punch2_m$NM -q
qout1_m$NM -t qout2_m$NM -w qwts_m$NM -s esout_m$NM
As I wrote in my last email; test first the RESP program in the
standalone mode by typing 'resp' in your console before executing
R.E.D. You might have to update LD_LIBRARY_PATH to find required
libraries in your .cshrc or .bashrc file...
--
To re-run only the charge fitting step (far faster): set Re_Fit = "On"
See
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#7
See
http://q4md-forcefieldtools.org/RED/HowTo-III.5.pdf
See Mode 3
(you might have to set $DIR = "./" because the previous R.E.D. job has failed)
regards, Francois
> * 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)
>
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Received on Fri Sep 07 2012 - 00:00:03 PDT
