Re: ABF: umbrella_int.awk

From: Jérôme Hénin (
Date: Thu Jul 13 2017 - 13:14:33 CDT

Hi Francesco,

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 <> wrote:

> Hello:
> With ABF, I am unable to catch the Krestr value to insert into
> umbrella_int.awk.
> 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?
> thanks
> francesco pietra

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