[AMBER-Developers] Bug in tleap, regarding mol2 printing

From: David Cerutti <dscerutti.gmail.com>
Date: Tue, 26 May 2020 19:29:57 -0400

This from Jeff Wagner:

"tleap seems to be writing mol2 files incorrectly, explicitly defining
single, double, and amide bonds in places, but writing a single bond to
both carboxylate oxygens (instead of `ar` for both, or `1` for one and `2`
for the other). This seems to be a long-running issue with Amber's mol2

Shall we start a bugfix? I'm in the code now, but this is not the area I
am in. The problem may go deeper than tleap, perhaps the way antechamber
communicates its results. (I am just speculating here, though.)

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Received on Tue May 26 2020 - 17:00:04 PDT
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