Hi Fatima,
Jason already answered your email but I wanted to let you know that the
latest version of AMBERTools (v12) already includes a tool to automate
this fitting that you might want to take a look at. It is called paramfit
- See section 12 of the AMBER Tools Manual
(
http://ambermd.org/doc12/AmberTools12.pdf). for usage info.
All the best
Ross
On 2/26/13 11:17 AM, "CHAMI F." <fatima.chami.durham.ac.uk> wrote:
>Dear Amber users,
>
>I would like to parameterize a bond angle from QM data.
>
>does Amber internally convert bond angle equilibrium value entered in
>frcmod to radian since the unit of the force constant is
>kcal/mol/radians**2
>
>many thanks
>
>
>
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Received on Tue Feb 26 2013 - 12:00:03 PST
