Sorry I tried a lot:
The error-message is:
Program version= 1.2 File version= 1.2
MESSage=OFF
ECHO=FALSe {OFF}
TORMD: velocity rescaling (VSCAle) enabled
%VOPEN-ERR: > 99 versions present
%ASSFIL-ERR: error opening file out2_1.dcd
%ASSFIL error encountered: Error accessing file
(CNS is in mode: SET ABORT=NORMal END)
*****************************************************
ABORT mode will terminate program execution.
*****************************************************
Program will stop immediately.
With best regards,
Sven Schuenke
> Dear ccp4 community,
>
> I have a little problem during working with CNS (v1.21) and writing
> trajectory files.
>
> I would like to generate a simple movie during NMR structure calculation
> steps (a simple visualization beginning from an extended protein strand
> to the native fold according to NMR-constraints).
> Therefore I tried to write trajectory-files during the calculation steps
> (HT-phase, first slow-cooling and final energy-minimization phase).
>
> However, CNS stopped after the HT-phase in the first
> slow-cooling phase (writing trajectories in the HT-annealing stage
> worked fine).
>
> Error message:
> ____________________________________________________
> Program version= 1.2 File version= 1.2
> MESSage=OFF
> ECHO=FALSe {OFF}
> TORMD: velocity rescaling (VSCAle) enabled
> %VOPEN-ERR: > 99 versions present
> %ASSFIL-ERR: error opening file torsion_cooling_1.traj
> %ASSFIL error encountered: Error accessing file
> (CNS is in mode: SET ABORT=NORMal END)
> *****************************************************
> ABORT mode will terminate program execution.
> *****************************************************
> Program will stop immediately.
>
> CNS has problems with writing out "trajectory"-files more than 99 files.
>
> So, in each step CNS writes the following output-files:
> out2_1.dcd
> out2_1.dcd_1
> out2_1.dcd_2...
> ...
> out2_1.dcd_99
>
> Is there any possibility to write trajectory files only in "one
> single" file (like file-attaching for each step?) to overcome that problem?
>
> This should be done in the annealing protocol section during the "first
> slow cooling phase":
> _____________________________________________________
> evaluate ($out_file = "out2_" + encode($nmr.trial.count) + ".dcd")
>
> if ( &md.type.cool = "torsion" ) then
> dynamics torsion
> cmremove=true
> vscaling = true
> tcoup = false
> timestep = &md.cool.ss
> nstep = $nstep
> nprint = $nstep
> temperature = $bath
> trajectory= $out_file
> nsavc=1
> end
> else
> dynamics cartesian
> cmremove=true
> vscaling = true
> tcoup = false
> timestep = &md.cool.ss
> nstep = $nstep
> nprint = $nstep
> temperature = $bath
> end
> end if
> _____________________________________________________
>
> But I do not know the exact "Expression/Syntax" to fix the problem.
> Would you be able to help me please?
>
> With best regards and thank you very much indeed,
>
> Sven Schuenke
>
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