David, that's exactly right. For every timestep value, one can derive the
appropriate upper limit for the restraint constant in a somewhat
physically sound manner.
I am just not entirely sure what was the purpose of the initial question,
because
for "infinite" restraint constant, I'd just freeze
On 2015-04-21 21:40, Alex wrote:
No, it does not depend on the system content, aside from the mass of the
particle.
For a simulation requiring numerical integration in time, there is a limit,
and I just estimated it above. For the real world, the limit is that
there's no such thing as a harmonic
No, it does not depend on the system content, aside from the mass of the
particle.
For a simulation requiring numerical integration in time, there is a limit,
and I just estimated it above. For the real world, the limit is that
there's no such thing as a harmonic position restraint. :)
If you want
Thanks Alex. But then, theoretically, is there no limit? All depends on
your system's content, right?
2015-04-21 16:16 GMT-03:00 Alex :
> Correction: tau/pi on the left for the highest value and 5*tau/pi for the
> 10 x period suggestion above.
>
> On Tue, Apr 21, 2015 at 1:13 PM, Alex wrote:
>
>
Correction: tau/pi on the left for the highest value and 5*tau/pi for the
10 x period suggestion above.
On Tue, Apr 21, 2015 at 1:13 PM, Alex wrote:
> I think this can be estimated from a general physical argument. The
> absolute max in my opinion should come from
> 4*pi*tau = sqrt(m/k), where m
I think this can be estimated from a general physical argument. The
absolute max in my opinion should come from
4*pi*tau = sqrt(m/k), where m is the mass of the lightest restrained
particle in the system, k is the constant you seek, and tau is the
timestep.
The coefficient is four because of the Ny