Subject: PCGAMESS and RESP charges ??

From: "Mark Thompson" <[email-masked]>
Date: Wed, 27 Mar 2002 07:53:33 -0800

I need help with this....

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 a url that gives instructions for doing this with GAMESS
http://www.amber.ucsf.edu/amber/Questions/resp2.txt

I've got the latest version of PCGAMESS and I've assumed that it supports
this capability.  The tests I ran with PCGAMESS completed successfully, but
did not produce the expected set of esp charges.

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. An example of a 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

****************************************************************************
********

I'd appreciate any pointers.  I already searched the CCL archives for an
answer.

Thanks in advance,
Mark Thompson