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Amber support #116

Merged
merged 135 commits into from
Jun 5, 2024
Merged

Amber support #116

merged 135 commits into from
Jun 5, 2024

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JohannesKarwou
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There seems some interest in supporting the amber force field. In theory, this should be doable since we are using openmm as the MD engine. Currently, we are heavily relying on CHARMM psf files but we are processing them with parmed which supports amber files as well. My current idea would be to use the parm7 file instead of the psf file and the rst7 file for the coordinates while keeping the rest of the process more or less identical.

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codecov-commenter commented Nov 8, 2023

Codecov Report

Merging #116 (f51e3d1) into master (77d5f0f) will decrease coverage by 1.82%.
The diff coverage is 50.44%.

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Additional details and impacted files

@JohannesKarwou JohannesKarwou added enhancement New feature or request amber labels Nov 14, 2023
@JohannesKarwou JohannesKarwou merged commit ed859eb into master Jun 5, 2024
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@JohannesKarwou JohannesKarwou deleted the amber_support branch June 5, 2024 12:53
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4 participants