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gmx2qmmm / gmx2qmmm_portable

A python script to perform QM/MM calculation.
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transparency of the optimization #8

Closed spetrypy closed 3 years ago

spetrypy commented 3 years ago

The actual version of gmx2qmmm is missing the information of all steps of a optimization. There should be at least the possibility to save them during the optimization and store them as a compressed folder. Is not this information necessary for restarting/continue a calculation at a certain checkpoint ?

yuap94 commented 3 years ago

In qmmm file, optlastonly is the parameter that determines to keep steps files or not. In the latest version in branch p3, the compressed tar file function is added.

if optlastonly = yes, the output will only remain the last information of optimization, which is the default setting. if optlastonly = no, the output will remain all steps of optimization. Besides the last step, all information will be archived as tar files.

yuap94 commented 3 years ago

The optlastonly in qmmm parameter was changed to _printlevel, a better name for parameter. if _printlevel = normal, the output will only remain the last information of optimization, which is the default setting. if _printlevel = full, the output will remain all steps of optimization. Besides the last step, all information will be archived as tar files. Please see the details in https://gmx2qmmm.github.io/gmx2qmmm_io/input_params/input_params