Re: [AMBER] Dear All

From: Jason Swails <>
Date: Sat, 23 Jan 2016 20:16:45 -0500

On Sat, Jan 23, 2016 at 3:51 PM, David A Case <>

[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 M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Sat Jan 23 2016 - 17:30:03 PST
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