On Sat, Dec 03, 2011, Attilio Vittorio Vargiu wrote:
> Essentially I want to perform a tough optimization to perform nm analysis,
> so I put a drms value of 10-10 in the input.
I don't think you can use the belly option and still get very low gradients.
The belly option just zeroes the forces on certain atoms, which violates
the smoothness criteria needed for the minimizer. If you need to keep certain
atoms fixed, use ntr=1 instead.
...dac
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Received on Mon Dec 05 2011 - 05:30:05 PST
