On Wed, Jan 04, 2006, Magne Olufsen wrote:
> but why should the snapshots
> have to be minimized prior to nmode analysis?
Conventional normal mode analysis assumes that the structure is at a minimum;
none of the formulas for estimating vibrational entropies, etc. are correct
if this is not the case.
Operationally, having an RMS gradient of about 10**-4 kcal/mol-A (or even
10**-3) is usually enough to get results are are quite close to those you
would get from a more precise minimum.
...dac
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Received on Fri Jan 06 2006 - 02:42:03 PST
