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Add support for previous optimisations #3

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oliverfleetwood opened this issue Jun 30, 2020 · 0 comments
Open
4 tasks

Add support for previous optimisations #3

oliverfleetwood opened this issue Jun 30, 2020 · 0 comments
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enhancement New feature or request

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@oliverfleetwood
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Optimizations present in my PLUMED version of the code.

  • Distribute the points on the string to maximize transitions. Much support exists already. You need to compute the arclength_weights and pass that as an argument to the string reparametrization method.
  • Increase the number of points on the string at a fixed interval
  • Coordinate exchange between points: pick the output coordinates closest to the new restrained point instead of always extending the previous restrained simulation. This will reduce the effect of orthogonal degrees of freedom.
  • Adaptive number of swarms (lower prio).
@oliverfleetwood oliverfleetwood added the enhancement New feature or request label Jun 30, 2020
@oliverfleetwood oliverfleetwood changed the title Add support for previous optimisation Add support for previous optimisations Jul 10, 2020
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