From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Tue Sep 30 2014 - 10:17:02 CDT
Are you perhaps using a very old version of NAMD? One that didn't have the
colvars feature yet? At the top of NAMD's output, you'll find the version
information.
Best,
Jerome
On 30 September 2014 16:27, Mihaela Drenscko <quo.physics_at_gmail.com> wrote:
> 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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