(I hope this isn’t a double post but we had problems with our mail server)
Hi again,
in the meantime i was looking for O2 parameters online but only found one paper which really published there parameters used. They used kb of 1693 kcal/mol/Å^2 derived from its vibrational frequency 1580.19 cm-1. This force constant seems really high compared to all other force constants in GAFF/AMBER/CHARMM. In addition, I derived in a similar fashion kb for the C=O carbonyl bond and it was 3x higher than the value in GAFF.
I was reading the initial GAFF paper (Development and Testing of a General Amber Force Field) and looked how they derived kb. Basically, I would like to know if it is valid to derived the O2 kb using Kr = Kij (1/r)^4.5 with the Kij of O-O and the r of O2? Since this is the way GAFF was parameterized it seems logical that I could use it to add the O-O bond of O2 in the same way.
Thanks for advice,
Max
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Received on Mon Oct 26 2015 - 07:30:05 PDT
