[AMBER] Atom type assignment by Antechamber

From: Matsuura, Azuma <matsuura.azuma.jp.fujitsu.com>
Date: Mon, 8 May 2017 05:13:13 +0000

Dear all,

The nitrogen atom in a pyrrole molecule should be assigned as "na" by
its definition, and acutually Antechamber does. However, that in
N-acetylpyrrole is assigned as "n" by Antechamber.

Is it correct?

In the earlier version of gaff.dat, the following message is listed;

  "Defination priority of nitrogen: n>n3, n>n4, n>nh, n2>n, no>n, na>n, n4>nh"

Is it still in effect?

Thanks in advance.

All the best.
Azuma Matsuura
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Received on Sun May 07 2017 - 22:30:02 PDT
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