Re: [AMBER] Dear All

From: Jason Swails <jason.swails.gmail.com>
Date: Sat, 23 Jan 2016 20:16:45 -0500

On Sat, Jan 23, 2016 at 3:51 PM, David A Case <david.case.rutgers.edu>
wrote:

[Jason, other developers: does pdb4amber recognize these the way it examines
> hydrogen atoms in histidines to get the correct residue name? It not, that
> should be added....]


‚ÄčAs far as I can tell, it does not do that. It only handles histidines.
Histidines are a slightly easier case, since carboxylates have multiple
protomers (which means you'd need to swap the O1 and O2 labels if the H is
on the "wrong" oxygen according to the template).

We should consolidate all of the pdb4amber wishlist items and put it on
GitHub or something.

All the best,
Jason

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sat Jan 23 2016 - 17:30:03 PST
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