Comments (4)
I have to admit, that I also liked this particular printout in the standard output, made it easy to quickly get a rough idea of the ensemble.
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To answer the second part: the -cbonds option allows the user to constrain all bond lengths automatically by providing a force constant. This option has been implemented for being used together with the GFN-FF force field e.g. for metal organic complexes. This is used to avoid dissociation if the forces in the metadynamics simulation are very strong. This option is just for convenience, the user can supply any constraint manually if desired.
The first part has to be answered by @pprcht .
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I surely can add some kind of verbose
flag for that, but since this printout is (was) right at the end of the program anyways, it would probably be simpler to use cat crest.energies
in the command line, just after execution of the program.
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I often calculate a batch of molecules. Generally, I directly save the screen output separately as a file for further check, so I don’t want to save another more file (because there will be too many files). It's OK to keep current output, and frankly speaking, I prefer the current form output when dealing with a single task. I will add "crest.energies" to the end of the file I saved.
Thank you very much for your kindly reply.
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Related Issues (20)
- munmap_chunk(): invalid pointer HOT 1
- Support compiling code under Windows HOT 1
- Patches to compile 3.0pre for unix platforms HOT 1
- QCG final geometry optimization at GFN-FF HOT 3
- --constrain does not create file HOT 1
- Output gets deleted HOT 3
- Initial geometry optimization error HOT 7
- Tautomerism screening with gfnff HOT 2
- Parallelization issue during iMTD-GC in crest 3.0 HOT 12
- Issue with QCG calculations in CREST 3.0 HOT 14
- tautomerize failure with gff, success with other ffs HOT 1
- compilation of crest3 fails when using "-DCMAKE_INSTALL_PREFIX" HOT 4
- Crest version 3 using QCG, is it to have a charged solvent? HOT 3
- Crest version 3 using QCG, issues with water as solvent HOT 5
- Updating conda to the latest version
- QCG failed with Hexane as solute HOT 2
- Crest 3 QCG, final xTB optimisations not using the available cores HOT 6
- Feature Suggestion: One sided harmonic constraint HOT 2
- Understanding final solvation free energy calculation with QCG HOT 6
- Utilizing the GROW results for conducting multiple QCG solvation FE calculations
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