mphowardlab / mphowardlab/relentless

Add box resizing to MD integrators

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#233 0 comments 0 reactions 1 assignee View on GitHub

@clpetix is already working on this.

Since Feb 5, 2024.

  • #234 by @clpetix — open
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Python
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Description

We should add the ability to resize the box to MD integration methods. We can use the barostat argument to do this:

  • If barostat is an Extent, resize the box immediately at the start of the run.
  • If barostat is a tuple(Extent, Extent), do linear interpolation between the two box sizes from the beginning to the end of the run.

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