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rinikerlab / PyGromosTools

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.
https://rinikerlab.github.io/PyGromosTools/
MIT License
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Submission system not working with my input #172

Closed candidechamp closed 2 years ago

candidechamp commented 2 years ago

I somehow can't get the following calculation to be submitted properly with the latest commit of the branch release3.

The following tar contains a script called submit_TI.py in which a few paths need to be adjusted, as well as the input directory containing input .top, .imd etc.

(@MTLehner We can test copying this to your machine and see if it works. )

git_issue_files.tar.gz

candidechamp commented 2 years ago

This is also an old problem which was fixed a whilte back.