AMBER Archive (2005)

Subject: Re: AMBER: DIVCON optimization

From: Kara Wald (kdigiorgio_at_sbcglobal.net)
Date: Wed Feb 09 2005 - 17:30:07 CST

I'll try that. Where would I find a divcon manual?

Kara

On Feb 9, 2005, at 12:22 PM, David A. Case wrote:

> On Wed, Feb 09, 2005, Kara Di Giorgio wrote:
>
>>
>> Second, I have a molecule that does not want to geometry optimize in
>> divcon. I've pre-optimized the molecule in Spartan and am using that
>> pdb file to run into antechamber. Is there a way to ask divcon to
>> skip
>> the geometry optimization and only assign charges, or would that not
>> work?
>
> You can use the "-mk" option to antechamber to pass parameters to
> divcon.
> The default is "CARTESIAN AM1 STANDARD DIRECT OPT=BFGS XTEST=0.0001".
> I
> think(?) if you leave out the OPT=BFGS part, it will not do
> optimization.
> If that doesn't work, try setting MAXOPT=1, which should also inhibit
> optimization.
>
> These suggestions are untried, but play around, and look at the divcon
> manual for more advice.
>
> ...dac
>
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