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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Received on Wed Feb 09 2005 - 20:53:00 PST
