From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Thu Jun 08 2017 - 12:32:44 CDT
Hi Rabeta,
They are not required to be set. Pay attention to the defaults in the
documentation, since those are what is used if nothing is set. Width
defaults to 1, which is just a scaling factor on the force constant you
are using. 1 is usually fine, except when you are combining two
different colvars into 1 reaction coordinate, and they are unequal. For
umbrella sampling, boundary and wall constants are usually NOT set,
since the harmonic section defines your umbrella. However, if you know
your umbrella never moves, I suppose you could use upper and lower walls
to define your potential instead of a single harmonic.
-Josh
On 06/08/2017 11:26 AM, Rabeta Yeasmin wrote:
> Hi,
>
> I am wondering if defining the width, boundary and wall constant in
> the umbrella Sampling colvar file is a must. If so, how should I
> define them means what parameters should I consider while defining
> them. If these are not a must, Will using these parameters give any
> extra benefit?
>
> Thanks.
>
> Rabeta Yeasmin
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