Re: [AMBER] ntr vs ibelly.

From: David A Case <david.case.rutgers.edu>
Date: Tue, 26 Jul 2016 08:40:17 -0600

On Tue, Jul 26, 2016, Barbault Florent wrote:
>
> I think ntr will be the best solution for you. I suggest you to try
> with a weak restraint, such as 5 kcal/mol.A and increase this value
> if the system moves too much. You also might have a view of the
> restraint energy in the output file.

My view: 5 kcal/mol.^2 is often a "strong" restraint, if the number
of atoms being constrained is large. Consider making the restraint as small
as you can, to minimize the pertubation from the real system.

...dac


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Received on Tue Jul 26 2016 - 08:00:03 PDT
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