Thank you all for your valuable response...
On Thu, Feb 18, 2021 at 7:09 PM Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> 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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--
Thanks and Regards,
Rinsha. C H
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Received on Thu Feb 18 2021 - 23:00:02 PST
