Oliver,
> After adding hydrogens with open babel, divcon runs a long time (and
> doesn't stop). When I switch to resp charges, its the same.
> How long should a resp or am1 calculation take for my molecule?
Did you check the hydrogens you added & do you agree with what was
automatically built ?
am1 calculations should be quick; resp fit is usually very quickly done.
may be others have comments here about divcon.
regards, Francois
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jul 23 2009 - 01:09:41 PDT
