From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Mon Oct 06 2014 - 05:45:41 CDT
Do you supply the colvars configuration as a separate file or as part of
the NAMD configuration file?
On Oct 6, 2014 6:26 AM, "Z" <shenzldlut_at_gmail.com> wrote:
> Dear all,
> I want to use ABF to calculate PMF,so I am running simulation with
> colvars. However, the NAMD2.8 said :
>
> TCL: Setting parameter colvars to on
> FATAL ERROR: Setting parameter colvars from script failed!
>
> FATAL ERROR: Setting parameter colvars from script failed!
>
> FATAL ERROR: Setting parameter colvars from script failed!
>
> FATAL ERROR: Setting parameter colvars from script failed!
>
> FATAL ERROR: Setting parameter colvars from script failed!
>
> my colvars flie :
> colvarsTrajFrequency 100
> colvarsRestartFrequency 1000
>
> colvar {
> name IonDistance
>
> width 0.1
>
> lowerboundary -45.6
> upperboundary 45.6
>
> lowerWallConstant 10.0
> upperWallConstant 10.0
>
> distanceZ {
> main {
> atomsFile ./main_atom.pdb
> atomsCol B
> atomsColValue 1.0
> }
> ref {
> atomsFile ./ref_atom_2.pdb
> atomsCol O
> atomsColValue 1.0
> }
> }
> }
>
> abf {
> colvars IonDistance
> fullSamples 100
> hideJacobian
> }
>
> I want to know which parameter has problem?
> Thanks!
>
> P.S.
> There are tclForces parameters in my conf flie.
>
> --
> Z
> E-mail：shendlut_at_gmail.com
>
>
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