[AMBER] GAFF2 "ho" atoms have non-bonded 0

From: Stefan Doerr <stefdoerr.gmail.com>
Date: Wed, 8 Dec 2021 12:47:54 +0200

Hi, I was wondering about something. I'm trying to parameterize a H2O2
molecule with antechamber and parmchk2.
Moving from ambertools version 19.11 to 20.0 the following happened in my
frcmod file:

  oh 1.8200 0.0930
  ho 0.3019 0.0047

  oh 1.7210 0.2104
  ho 0.0000 0.0000

The bonded term ho-oh also changed values (and the angle).

I'm just trying to understand why the hydrogens have 0 non-bonded
parameters. Are bonded hydrogens not supposed to interact with other
molecules anymore in AMBER 20 and up?

Which of the two frcmod files is correct to use with the AMBER ff99SB

Thanks in advance!
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Received on Wed Dec 08 2021 - 03:00:03 PST
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