nanoreactor defaults

[matteo-northvolt]

Good afternoon,

I am trying to use the nanoreactor run type (using the suggested commend to generate the rcontrol file --> crest start.xyz --reactor --genpot <density> --genmtd <sim.length>). If I understand correctly the default values should be:

save=100 (is it n in the paper?)
kpush/N=0.02
alp=0.6
temp=6000.0

But for a system composed by 10 atoms I get the following:

$md
   time=100.00
   step=1.0 
   shake=0 
$set
   mddump  2000 
$metadyn
   save=100
   kpush=0.400000
   alp=1.000000
$wall
   potential=logfermi
   sphere: 4.339787742171374, all
   temp=6000.0
$end 

which means that kpush/N=0.04, right? alp is different as well, right?

I can easily change them by hand, but I would like to be sure that there is no internal scaling.

As for the density, from the paper it seems that it is set to be around 10 times the experimental density, is it correct? For an unknown value of the density, does it makes sense to use the cluster grow to get an approximate value?

[pprcht]

Well, the short answer is that there are no fine-tuned defaults for the reactor in the same way they exist for conformational searches. I think the example also states that the user should adjust the settings in rcontrol manually, in a trial and error process. alp in this file is always set to 1 for the default rcontrol, kpush is adjusted to the system in that it already contains the number of atoms. The density is purely empirical, but must be quite a bit higher than the true density to enable some compression. In the end, the density just scales the logfermi wall potential size.

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