On Fri, Dec 11, 2009, istvan.kolossvary.hu wrote:
>
> XMIN has an L-BFGS preconditioned TNCG option, which requires
> significantly less steps than L-BFGS and is also capable of lowering
> the gradient to much smaller RMS. We reset sqm to use this method with
> Dave, but he said he would make it an option in the test program.
We still need to work on this. For simple molecules, TNCG indeed works better
than L_BFGS. But for other molecules, TNCG is taking longer than L-BFGS, which
is odd. I'll put together some test cases and post them -- maybe there are
things we can tweak in the input paramters.
...dac
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Received on Fri Dec 11 2009 - 05:00:04 PST
