From: Bonnie Merchant (merchantb_at_duq.edu)
Date: Fri Jun 26 2009 - 13:41:42 CDT
Hello All,
I might be missing something quite simple, but I'm not sure why I keep
getting this error in an Colvars/ABF simulation in NAMD 2.7b1:
colvars: Error: undefined output or restart file.
colvars: If this error message is unclear, try recompile with
-DCOLVARS_DEBUG.
FATAL ERROR: Error in the collective variables module: exiting.
Do I need to define an output name within the colvarsConfig file (a
separate name from the one in the NAMD conf file)?
I tried defining "outputName" within the colvarsConfig file, but it then
reports this error:
Colvars: Error: keyword "outputname" is not supported, or not recognized
in this context.
My Colvars Config is as follows:
colvarsTrajFrequency 10
colvarsRestartFrequency 10000
analysis on
colvar {
name d
width 0.2
lowerBoundary 5.0
upperBoundary 15.0
lowerWallConstant 10.0
upperWallConstant 10.0
distance {
group1 {atomNumbersRange 8210-8231}
group2 {atomNumbers 8232 8233 8234}
oneSiteSystemForce yes
}
}
abf {
colvars d
fullSamples 500
outputFreq 500
applyBias yes
}
Any advice would be much appreciated. Thanks in advance,
Bonnie
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