From: Ashutosh Shandilya (scfbioiitd_at_gmail.com)
Date: Thu Feb 10 2022 - 10:20:59 CST
Dear Users,
I am running eABF but it's not filling more than two bins and sometimes
only one. I have 108 pdbs. The trajectories are not moving much.
My input files are as follows
colvar {
name gs
width 0.05
lowerboundary 0
upperboundary 1
extendedlagrangian on
extendedfluctuation 0.5
# Use atomic coordinate from atoms 1, 2 and 3 to compute
the path
gspath {
atoms {atomnumbers { 12961 12975 12985 ..... 13062 61848
61880 }}
refPositionsFile1 ../1.pdb
refPositionsFile2 ../2.pdb
refPositionsFile3 ../3.pdb
refPositionsFile4 ../4.pdb
...
abf {
colvars gs
fullSamples 500
historyfreq 10000
}
harmonic {
colvars gz
centers 0.0
forceconstant 0.05
I have change the value of extendedfluctuation from 0.4 to 2.0. But in all
cases czar.grad file value is in one bin or two bins. Some of the czar.grad
files have values in only one bin.
Any suggestion would help. Attached are my input and relevant output file.
Many thanks,
Ashutosh
}
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