Re: [AMBER] High value for force constant is acceptable?

From: David A Case <>
Date: Thu, 18 Feb 2021 08:25:37 -0500

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.


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Received on Thu Feb 18 2021 - 05:30:05 PST
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