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Openmm #654

Merged
merged 4 commits into from
Jun 1, 2023
Merged

Openmm #654

merged 4 commits into from
Jun 1, 2023

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VGPReys
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@VGPReys VGPReys commented Jun 1, 2023

You are about to submit a new Pull Request. Before continuing make sure you read the contributing guidelines and that you comply with the following criteria:

  • You have sticked to Python. Please talk to us before adding other programming languages to HADDOCK3
  • Your PR is about CNS
  • Your code is well documented: proper docstrings and explanatory comments for those tricky parts
  • You structured the code into small functions as much as possible. You can use classes if there is a (state) purpose
  • Your code follows our coding style
  • You wrote tests for the new code
  • tox tests pass. Run tox command inside the repository folder
  • -test.cfg examples execute without errors. Inside examples/ run python run_tests.py -b
  • PR does not add any dependencies, unless permission granted by the HADDOCK team
  • PR does not break licensing
  • Your PR is about writing documentation for already existing code 🔥
  • Your PR is about writing tests for already existing code :godmode:

In principle, this PR should "finalize" an acceptable version of the openmm refinement module by adding several improvements to it, such as:

  • Function to equilibrate solvation box after its modeling under protein chains constraints
  • Adding corresponding parameters (solv_eq*) in the defaults.yaml file
  • Improving the defaults.yaml file
  • Function to stabilize simulation temperature during equilibration phase
  • Generating ensemble/single structure based on user defined parameter
  • Also adding the libstdcxx-ng in the installation procedure

vreys and others added 4 commits June 1, 2023 09:56
@VGPReys VGPReys added enhancement Enhancing an existing feature of adding a new one yaml default parameters Anything related to the YAML configuration files for default parameters m|openmm Module to work with OpenMM labels Jun 1, 2023
@rvhonorato rvhonorato merged commit 794c802 into haddocking:openmm Jun 1, 2023
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enhancement Enhancing an existing feature of adding a new one m|openmm Module to work with OpenMM yaml default parameters Anything related to the YAML configuration files for default parameters
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2 participants