Re: [AMBER] saquinavir parameterization with antechamber

From: FyD <>
Date: Thu, 23 Jul 2009 08:29:57 +0100


> 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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Received on Thu Jul 23 2009 - 01:09:41 PDT
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