ABF: umbrella_int.awk

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Jul 13 2017 - 10:32:40 CDT

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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