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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Adapt-Imd #167

Closed MTLehner closed 2 years ago

MTLehner commented 2 years ago

Adapt Imd is a feature that should make some basic sanity checks, however it should always be able to turn it off. Gromos_system offers this feature, but it is not past along in some cases (for example to simulations systems) In some of these cases it can lead to a undesired change of the imd files.

TODO:

MTLehner commented 2 years ago

@katzberger please add an example of the bug for testing purpose

MTLehner commented 2 years ago

@katzberger @candidechamp The wrong (automatic) override of adapt_imd_automatically=True was in the imd setter. I made adapt_imd_automatically a parameter of gromos_system. This means if adapt_imd_automatically is set to False in the initializer or self.adapt_imd_automatically=False is set later adding a imd won't automatically call adapt_imd