Re: [AMBER] Oxygen parameters for AMBER99SB-ILDN

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 30 Sep 2015 13:20:59 -0400

On Wed, Sep 30, 2015 at 1:04 PM, Ebert Maximilian <m.ebert.umontreal.ca>
wrote:

> Hi there,
>
> I am looking for di-oxygen parameters for AMBER99SB-ILDN. I found an old
> post here in the mailing list with the suggestion to derive them but I
> wanted to know if somebody has some maybe already ready to share. Otherwise
> I found in the GROMOS FF a definition for O-O using ideal bond length of
> 1.23 Å and force constant of 1.66 107 kJ mol􏰂-1􏰉nm􏰂-2. Could I just use
> this?
>

​Probably, provided that you convert to kcal/mol/angstrom**2. Bond force
constants are, I believe, frequently transferable because they just come
from a QM frequency calculation.

On the whole, O2 parameters are not particularly challenging outside of the
L-J terms. The charge is just 0 and the bond vibration *is* the only
vibrational mode in the molecule.

HTH,
Jason 

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Sep 30 2015 - 10:30:04 PDT
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