CCL: force calculation on mopac
- From: "Gon alo Justino"
- Subject: CCL: force calculation on mopac
- Date: Sat, 4 Mar 2006 17:49:48 -0500
Sent to CCL by: "Gon alo Justino" [goncalo.justino*zmail.pt]
I recently upgraded to mopac 2002 built in ChemDraw for Windows. I'm trying to
get a force calculation running but I'm stuck at this:
- when I use AM1 GNORM=0.01 everything is ok, i get a nice output file;
- when I use AM1 FORCE I get back ** GRADIENT IS TOO LARGE TO ALLOW FORCE
MATRIX TO BE CALCULATED, (LIMIT=10) ** EITHER ADD 'LET' OR REDUCE GRADIENT
USING 'TS' OR OTHER GEOMETRY OPTIMIZER~
- if I use AM1 FORCE TS, or AM1 FORCE LBFGS, I get back MORE THAN ONE GEOMETRY
OPTION HAS BEEN SPECIFIED; CONFLICT MUST BE RESOLVED BEFORE JOB WILL RUN.
This happens for any molecule. Is this my incompetence, software conflict or
Any suggestion is welcome,