From: Ashutosh Shandilya (scfbioiitd_at_gmail.com)
Date: Tue Feb 15 2022 - 23:59:59 CST
Dear Users,
I am trying to run multiple-walker eABF run with the following input
colvar {
#Progress along the path
name gs
# The path is defined by 7
reference frames
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 13001 13023 13037
13047 13062 13076 13083 13104 13123 13140 13164 61459 61492 61524 61557
61589 61622 61655 61688 61721 61751 61783 61816 61848 61880 }}
refPositionsFile1 ../1.pdb
refPositionsFile2 ../2.pdb
refPositionsFile3 ../3.pdb
refPositionsFile4 ../4.pdb
refPositionsFile5 ../5.pdb
refPositionsFile6 ../6.pdb
refPositionsFile7 ../7.pdb
abf {
colvars gs
fullSamples 500
historyfreq 10000
shared yes
sharedFreq 5
I am not sure how it will write different replica files. How to output
different file names for different windows.
If anyone has run MW-eABF, if they could provide the sample input file it
will be highly helpful.
Many thanks,
Ashutosh
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