Re: [AMBER] To account for the protonation states of amino acids at a constant pH

From: David A Case <case.biomaps.rutgers.edu>
Date: Wed, 15 Feb 2012 15:34:54 -0500

On Wed, Feb 15, 2012, abinayar.imsc.res.in wrote:
>
>
> I do not find much of a difference between H++ server generated pdb file
> and xleap generated pdb file (i.e in the way Hydrogens have been added)
> atleast with respect to my protein.

There won't be "much" of a difference generally, but any differences are
likely to be important. For some proteins, there may be no differences, as
the default choices made by LEaP may be the same as those predicted by H++.

...hope this helps....dac


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Received on Wed Feb 15 2012 - 13:00:03 PST
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