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wiederm / endstate_correction

Endstate corrections from MM to QML potential
https://wiederm.github.io/endstate_correction/
MIT License
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Additional options for openmm system #51

Closed JohannesKarwou closed 5 months ago

JohannesKarwou commented 1 year ago

There might be the need for setting some additional options, I will collect them in this PR

  1. Option for avoiding constrained water (rigidWater=False) --> removed it again, hopefully it won't be necessary
  2. Option to choose which implementation one wants to use, default is nnpops if available
  3. Possibility to choose npt as an option (the default is still nvt)
  4. I set the default temperature to 303.15 K (the default from CHARMM-GUI), we can also set it to 298.15 K (the default of openmm), or do you want to leave it at 300 K
  5. I think we should add the temperature variable in psf.createSystem for creating the MM system because otherwise the default will be used (298.15 K)
codecov-commenter commented 1 year ago

Codecov Report

Merging #51 (8e32a25) into main (cba70d4) will decrease coverage by 0.15%. The diff coverage is 50.00%.

Additional details and impacted files