Comments (3)
Looking at cpptraj's code, TrajinList need to be tagged with 'ENSEMBLE' to get correct result.
No, ensemble
is only active when ensemble
commands have been issued. In cpptraj trajin
means you will be processing one frame at a time and ensemble
means you will be processing multiple frames at a time. They have their own functions in CpptrajState, RunNormal() and RunEnsemble() respectively.
Since ProcessInput() calls Dispatch() (Command.cpp, line 295) and in fact the former is just a wrapper around the latter that gets and formats input from a file/STDIN, I really can't say what might be going wrong without seeing an example of your code.
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I really can't say what might be going wrong without seeing an example of your code.
I will look further.
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just check and this is due to text string stuff in pytraj. close now.
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Related Issues (20)
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- unit of force in Jarcynski ASMD output HOT 2
- "reference" after "clear all" causes segmentation fault HOT 5
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- Distribution of the tetrahedral order parameter Q for TIP4P/2005
- Add Time Independent Correlation Analysis HOT 1
- Adding Clustering via Extended Similarity Metrics HOT 5
- Minor typo HOT 1
- Are the options for `parmopts` documented anywhere? HOT 16
- Unable to Install pytraj from source code on Linux using cpptraj (Ubuntu 22.04.3 LTS) HOT 2
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- running multiple analysis in single file question HOT 4
- cpptraj HOT 6
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