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

From: David A. Case <>
Date: Tue, 22 Feb 2005 21:44:41 -0800

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.


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Received on Wed Feb 23 2005 - 05:53:00 PST
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