AMBER Archive (2006)

Subject: Re: AMBER: "NO CONVERGENCE IN SCF CALCULATION" in divcon in Amber9 package

From: David A. Case (case_at_scripps.edu)
Date: Wed Sep 13 2006 - 11:32:39 CDT

On Wed, Sep 13, 2006, Zhihong Yu wrote:
>
> I'm parameterizing a small organic molecule(named cie.mol2, the structure is
> attached) using "bcc" charge method in Amber9, the command was as follows:
>
> antechamber -fi mol2 -fo prepi -i cie.mol2 -o cie.prepi -c bcc -at gaff -j 4
> -rn CIE -s 2

This works fine for me. We will need to know details of your operating system
and the compiler you are using. Until we can reproduce the problem, it will
probably not get fixed.

Since you have a working Amber 8 version, you can just use that (e.g. copy
divcon from amber8/exe to amber9/exe.) Or, download antechamber from the
Amber web site: it uses mopac rather than divcon, which probably has a
different set of compiler incompatibilities.

...thanks for your report...dac

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