From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Mon Oct 06 2014 - 06:27:23 CDT
Looks like the NAMD keyword isn't being recognized properly. It would be
better to look at the entire NAMD configuration file.
On Oct 6, 2014 6:54 AM, "Z" <shenzldlut_at_gmail.com> wrote:
> The colvars configuration as a separate file(.in format).In my NAMD
> config file ,the colvers is been written like this:
>
> colvars on
> colvarsConfig Distance.in
>
> firsttimestep 22000
> run 2000000
>
> Z
> E-mail：shendlut_at_gmail.com
>
> 2014/10/6 18:45, Giacomo Fiorin:
>
> 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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