AMBER Archive (2009)

Subject: Re: [AMBER] saquinavir parameterization with antechamber

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Thu Jul 23 2009 - 02:29:57 CDT

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

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