Minor correction (I think) on RESP input

From: Fred P. Arnold <fparnold_at_chem.nwu.edu>
Date: Tue 13 Feb 2001 11:23:22 -0600 (CST)


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.
Received on Tue Feb 13 2001 - 09:23:22 PST
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