From: Mihaela Drenscko (quo.physics_at_gmail.com)
Date: Tue Sep 30 2014 - 09:27:18 CDT
Hi,
I am running a simulation of PS in a solvent with colvars. In the output
file I get this error:
TCL: Setting parameter colvars to on
FATAL ERROR: Setting parameter colvars from script failed!
This is the colvars script:
colvarsTrajFrequency 100
colvarsRestartFrequency 10000
colvar {
name rgyr1
width 0.5
lowerBoundary -2.0
upperBoundary 15.0
lowerWallConstant 150.0
upperWallConstant 150.0
gyration {
atoms {
atomsFile ../testmod.pdb
atomsCol B
atomsColValue 1.0
}
}
}
metadynamics {
colvars rgyr1
hillWeight 0.1 0.1
newHillFrequency 100 100
hillWidth 2.0 2.0
useGrids on
dumpFreeEnergyFile on
saveFreeEnergyFile on
}
And this is how testmod.pdb looks like:
CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 1 1
ATOM 1 CG PSH P 0 5.126 90.084 76.320 1.00 1.00 PS
C
ATOM 2 CD1 PSH P 0 5.369 91.296 75.819 1.00 1.00 PS
C
ATOM 3 HD1 PSH P 0 6.190 91.862 76.175 1.00 1.00 PS
H
etc...
What is wrong and how do I fix it?
Thank you,
Mihaela
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