[AMBER-Developers] ACE atom name

From: Kellon Belfon <kellonbelfon.gmail.com>
Date: Mon, 15 Nov 2021 20:01:54 -0500

Hi Everyone,

I noticed that there was a change to the Atom name in the capping group ACE
a couple years back. The changes were HH31, HH32, HH33 to H1, H2, H3.

These new atom names do not appear to be in line with standard PDB atom
names for ACE. Is there a reason for this change? And does anyone oppose to
or feel strongly against changing it back?

A few codes that input or output Amber formatted PDB files tend to use the
old format for ACE. But I wanted to check here first before even attempting
to revert this change.


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Received on Mon Nov 15 2021 - 17:30:03 PST
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