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MC FF parameter optimizer improvements #33

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3 of 6 tasks
BvB93 opened this issue Apr 26, 2019 · 2 comments
Closed
3 of 6 tasks

MC FF parameter optimizer improvements #33

BvB93 opened this issue Apr 26, 2019 · 2 comments
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BvB93 commented Apr 26, 2019 •
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A number of potential Monte Carlo forcefield parameter optimizer improvements:

  • Simplify the input.
  • Add a method for restarting from previous calculation.
  • Add documentation.
  • Supplement the currently implemented Adaptive Rate Monte Carlo (ARMC) with "simulated braking" (ARMC-SB).
  • Provide an interface to ADF.
  • Implement some sort of event logging (1).
@BvB93 BvB93 added the enhancement New feature or request label Apr 26, 2019
@BvB93 BvB93 self-assigned this Apr 26, 2019
@BvB93 BvB93 mentioned this issue Apr 26, 2019
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@BvB93 BvB93 mentioned this issue May 3, 2019
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BvB93 commented May 3, 2019

Documentation has been added and the input has been simplified: #36

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BvB93 commented Dec 18, 2019

  • Restart procedure implemented in Auto-FOX 0.6.9 #54.
  • To-do: add proper event logging in Auto-FOX 0.6.13.

@BvB93 BvB93 mentioned this issue Dec 19, 2019
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