From: Vidhya Sankar (vidhyasankar7928_at_yahoo.com)
Date: Wed Jul 28 2021 - 05:09:19 CDT
Dear Namd users
I am using pdb file at specific interval as path CV but then i run the calculation i got error as follows
colvars: Initializing a new collective variable.
colvars: # name = "colvar2" [default]
colvars: Error: no valid components were provided for this collective variable.
FATAL ERROR: Error in the collective variables module: exiting.
It would be highly appreciable if someone help me to rectify error my CVinput file as follows
colvar {
name gs
lowerBoundary 70
upperBoundary 145
width 1
# The path is defined by 5 reference frames (from string-00.pdb to string-04.pdb)
# Use atomic coordinate from atoms 1, 2 and 3 to compute the path
gspath {
atoms { atomNumbersRange { 1-1589 } }
refPositionsFile1 0.pdb
refPositionsFile2 100.pdb
refPositionsFile3 200.pdb
refPositionsFile4 300.pdb
refPositionsFile5 400.pdb
refPositionsFile6 500.pdb
refPositionsFile7 600.pdb
refPositionsFile8 700.pdb
refPositionsFile9 800.pdb
refPositionsFile10 900.pdb
refPositionsFile11 1000.pdb
}
}
With High Regards
S.VIDHYA SANKAR
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