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wehs7661 / ensemble_md

A python package for performing GROMACS simulation ensembles
MIT License
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Fix the issue of poor sampling in the alchemical space #22

Closed wehs7661 closed 1 year ago

wehs7661 commented 1 year ago

In this PR, we aim to resolve the issue of poor sampling in the alchemical space, assuming there might be bug(s) in the code that contributed to the issue.

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 100.00% and project coverage change: -0.03 :warning:

Comparison is base (18f6f7c) 59.50% compared to head (190378b) 59.47%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #22 +/- ## ========================================== - Coverage 59.50% 59.47% -0.03% ========================================== Files 7 7 Lines 1363 1362 -1 ========================================== - Hits 811 810 -1 Misses 552 552 ``` | [Impacted Files](https://app.codecov.io/gh/wehs7661/ensemble_md/pull/22?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Wei-Tse+Hsu) | Coverage Δ | | |---|---|---| | [ensemble\_md/ensemble\_EXE.py](https://app.codecov.io/gh/wehs7661/ensemble_md/pull/22?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Wei-Tse+Hsu#diff-ZW5zZW1ibGVfbWQvZW5zZW1ibGVfRVhFLnB5) | `77.73% <100.00%> (-0.04%)` | :arrow_down: |

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wehs7661 commented 1 year ago

Note that the work of this PR was later continued and finished by PR #23.