AMBER Archive (2005)

Subject: Re: AMBER: convert one functional group to another with TI

From: David A. Case (case_at_scripps.edu)
Date: Tue Feb 22 2005 - 23:44:41 CST

On Tue, Feb 22, 2005, Eric Hu wrote:

> Does this seem suspicious to anyone too? Thanks.

> Lamda DV/DL (in H2O)
> 0.00922 1465.4880

The above value looks suspicious to me, or at least like it will be hard
to get precise averages when DV/DL is this big (check the standard deviation
of this value over your trajectory). But without knowing more about what
you did, I can't offer any real useful comments.

...dac

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