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.A² 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.Å^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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jul 26 2016 - 08:00:03 PDT
