PC GAMESS/Firefly-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

add $pdc constr=none $end to your input.

Regards,
Alex Granovsky



On Wed Nov 12 '08 7:26pm, Patrick wrote
---------------------------------------
>Hi PCGAMESS Forum,

>I would like to generate RESP charges for some small molecules using
>PCGAMESS as the generator of the ESP points that are the input to the RESP
>program. I've found instructions for doing this with GAMESS in the distribution
>of AMBER9. I've got the latest version of PCGAMESS and I've assumed that it supports
>this capability. Here are the relevant instructions for setting up the GAMESS input
>that I  used:
> ****************************************************************************
> *******
> 1) Generate an appropiate GAMESS *.dat file which includes both the esp
> points  and the atomic coordinates. The GAMESS input file which does
> this is shown here:

>  $CONTRL SCFTYP=RHF EXETYP=RUN RUNTYP=OPTIMIZE COORD=UNIQUE $END
>  $CONTRL MOLPLT=.TRUE. $END
>  $STATPT NSTEP=100 $END
>  $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
>  $ELPOT  IEPOT=1 WHERE=PDC OUTPUT=PUNCH $END
>  $PDC    PTSEL=CONNOLLY $END
>  $GUESS  GUESS=HUCKEL $END
>  $DATA
> eg180.pdb
> C1
>  C01         6.0  -0.6388649947   0.4052483921   0.0000000000
> ...
> ...
>  H10         1.0   2.5277794177   0.0322897353   0.0000000000
>  $END

>The runs completed successfully but did not produce the set of expected esp charges. Has anyone experienced similar issues? Is someone out there that has actually generated RESP charges using PCGAMESS to get esp points?

>I am grateful for any hint regarding this issue.

>Patrick
>