FATAL ERROR: Setting parameter colvars from script failed!

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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