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:
NONBON
oh 1.8200 0.0930
ho 0.3019 0.0047
NONBON
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
forcefield?
Thanks in advance!
Stefan
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Received on Wed Dec 08 2021 - 03:00:03 PST
