This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
Dear All,
I tried to run the examples of the pyGromosTools, but they mostly did not manage to finish.
Especially parts where the md++ engine is used, seem to fail.
A common error message is: ChildProcessError: SubProcess Failed due to returncode: 1
According to the omd files, the md++ engine finishes successfully, but the output name of the omd is weird:
examples/example_files/Hvap_files/hvap/test_gas/1_emin/analysis/data/1_emin1_emin_1.omd
My setup:
-Ubuntu 22.04
-Fresh environment installed with mamba according to the info on this github repository.
Dear All, I tried to run the examples of the pyGromosTools, but they mostly did not manage to finish. Especially parts where the md++ engine is used, seem to fail.
A common error message is: ChildProcessError: SubProcess Failed due to returncode: 1
According to the omd files, the md++ engine finishes successfully, but the output name of the omd is weird: examples/example_files/Hvap_files/hvap/test_gas/1_emin/analysis/data/1_emin1_emin_1.omd
My setup: -Ubuntu 22.04 -Fresh environment installed with mamba according to the info on this github repository.
I attach one of my failing jupyter notebooks.
The following example files are failing:
I hope to be able to use pyGromosTools soon. Best, Johannes tutorial_gromos_pipeline.zip