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Long range electrostatics#235

Merged
wiederm merged 15 commits intomainfrom
dev-electrostatics
Sep 17, 2024
Merged

Long range electrostatics#235
wiederm merged 15 commits intomainfrom
dev-electrostatics

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@wiederm
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@wiederm wiederm commented Aug 18, 2024

Description

This PR implements the infrastructure to calculate long-range electrostatics. In the first version, we will calculate the long-range term using a damped coulomb potential (see ref for details).

Todos

  • Add infrastructure to support the calculation of long-range electrostatic in a postprocessing step
  • implement damped coulomb potential
  • add tests

Status

  • Ready to go

@wiederm wiederm added the enhancement New feature or request label Aug 18, 2024
@wiederm wiederm self-assigned this Aug 18, 2024
@wiederm wiederm linked an issue Aug 18, 2024 that may be closed by this pull request
Comment thread modelforge/potential/processing.py
Comment thread modelforge/potential/processing.py Outdated
Comment thread modelforge/tests/test_models.py
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@chrisiacovella chrisiacovella left a comment

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The coulomb equation is not implemented correctly. it has an extra 1/r and doesn't have the coulomb constant.

@wiederm
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wiederm commented Sep 14, 2024

Thanks for looking through this. I believe this PR was not ready for review; tests are also missing. I will get this prepared until Monday.

Comment thread modelforge/potential/parameters.py
Comment thread modelforge/potential/processing.py
Comment thread modelforge/potential/processing.py
Comment thread modelforge/potential/processing.py Outdated
@chrisiacovella chrisiacovella self-requested a review September 16, 2024 18:47
@wiederm wiederm merged commit 56672f3 into main Sep 17, 2024
@wiederm wiederm deleted the dev-electrostatics branch September 17, 2024 12:30
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Strategy for long range interactions

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