From: Ashutosh Shandilya (scfbioiitd_at_gmail.com)
Date: Thu Feb 17 2022 - 11:16:46 CST
Dear Users,
I am getting the following error, when I am running EABF
you have specified 1 reference frames, but gspath requires at least 2 frames
My input files looks something like this
MW.tcl
colvar {
#Progress along the path
name gs
width 0.05
lowerboundary 0
upperboundary 1
extendedlagrangian on
extendedfluctuation 0.5
gspath {
atoms {atomnumbers { 12961 12975 12985 13001 13023 13037
13047 13062 13076 13083 13104 13123 13140 13164 61335 61365 61397 61429
61459 61492 61524 61557 61589 61622 61655 61688 61721 61751 61783 61816
61848 61880 }}
refPositionsFile1 ../1.pdb
}
gspath {
atoms {atomnumbers { 12961 12975 12985 13001 13023 13037
13047 13062 13076 13083 13104 13123 13140 13164 61335 61365 61397 61429
61459 61492 61524 61557 61589 61622 61655 61688 61721 61751 61783 61816
61848 61880 }}
refPositionsFile11 ../11.pdb
}
gspath {
atoms {atomnumbers { 12961 12975 12985 13001 13023 13037
13047 13062 13076 13083 13104 13123 13140 13164 61429 61459 61492 61524
61557 61589 61622 61655 61688 61721 61751 61783 61816 61848 61880 }}
refPositionsFile21 ../21.pdb
}
abf {
colvars gs
fullSamples 500
historyfreq 10000
shared yes
sharedFreq 5
}
colvars on
set num_replicas 11
set temperature 300
set steps_per_run 1000
set num_runs 1000
set runs_per_frame 10
set frames_per_restart 5
set output_root "output/%s/" ;
cv configfile mw.tcl
Any suggestions please.
Regards,
Ashutosh
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