[gmx-users] force constant (K_fb)

[Mark Abraham]

Hi,

I would generally not bother. You're already modelling something
unphysical. What is the consequence for your observations of either an
unexpectedly large range of position, or an uncharacteristic distribution
of KE?

Mark

On Mon., 15 Jul. 2019, 20:13 Alex, <alexanderwien2k at gmail.com> wrote:

> Dear Gromacs user,
> Using flat-bottom potential I am creating a cubic box (wall) to keep some
> of the molecules in a specific region of the box. I wonder if it is matter
> how large or small the force constant (k_fb) be as far as the created wall
> does the job well?
> For instance I just chose the 4184 (Kj mol-1 nm-2) for k_fb with no reason
> and it works fine in my case, do you think I should check if any other
> smaller k_fb works and use the smaller one?
>
> Regards,
> Alex
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