From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Thu Jul 13 2017 - 13:14:33 CDT
The value is computed at the beginning of the simulation, based on the
provided extendedFluctuation value. You can get it from the colvars output,
or even recalculate it yourself - the expression is given in the user's
On 13 July 2017 at 17:32, Francesco Pietra <chiendarret_at_gmail.com> wrote:
> With ABF, I am unable to catch the Krestr value to insert into
> From the tutorial protein-ligand "The value of Krestr is logged at the
> beginning of the NAMD output file."
> from the script itself :
> # Krestr (mandatory: -v Krestr=XXX), get value from colvars output
> # "Computed extended system force constant"
> I must say that I have completed the "Conformation Bound" only, while the
> "Conformation Unbound" was started and later on killed on a work station,
> waiting for the cluster, as the system is large. Is the Krest value only
> provided at completion of the simulation?
> francesco pietra
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