On Fri, Mar 01, 2019, Mayank Dixit wrote:
>
>I took potential parameter for dihdral terms for azo benzene from
>J Mol Model (2012) 18:2479–2482
>I should take k1/2 and k2/2 or just k1 and k2 .
This is a very hard question to answer clearly via email. To be sure,
you should plot both the torsional potential from the J Mol Model paper,
and your conversion to Amber format. Make sure they have the same barriers.
...good luck....dac
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Received on Thu Mar 07 2019 - 09:00:02 PST
