we've used similar values, since the units are radians^2 it isn't as high
as it might seem, the conversion factor to kcal per degree squared is about
a factor of 1/3000.
On Thu, Feb 18, 2021 at 8:25 AM David A Case <david.case.rutgers.edu> wrote:
> On Thu, Feb 11, 2021, Rinsha Chk wrote:
>
> >I am doing an MD simulation on azobenzene with dihedral angle restraint.
> >But it requires a force constant of 800.0 kcal/molrad2 to maintain the
> >desired dihedral angle value... My concern is that, is it acceptable to
> use
> >such a high value?
>
> That is very high. What is your evidence that such a large constant is
> needed? Could you live with some deviation of the desired torsion angle?
>
> I hope Amber users that regularly do torsion scans will chime in here.
>
> ....thx...dac
>
>
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Received on Thu Feb 18 2021 - 06:00:04 PST
