AMBER Archive (2001)

Subject: Minor correction (I think) on RESP input

From: Fred P. Arnold (fparnold_at_chem.nwu.edu)
Date: Tue Feb 13 2001 - 11:23:22 CST

Hello,

In the 0README.txt file in the RESP directory (and linked from the Amber
FAQ), is a script with appropriate input parameters to generate ESP
point-charges from GAMESS, write them to PUNCH (*.dat), then extract and
use them with RESP. At least with the November-2000 version of GAMESS, it
is necessary to use CONSTR=NONE in $PDC in order to get the points written
out. Without this flag GAMESS does its own charge-fit, and reports only
the fitted charges, dipoles, etc.

$pdc ptsel=connolly constr=none $end

This of course refers to GAMESS-US.

                                                -Fred Arnold

                                        Frederick P. Arnold, Jr.
                                        NUIT, Northwestern U.
                                        f-arnold_at_northwestern.edu