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RMSD under 1, flatbottom, runs without exploding, global force constant, temp coupling #12

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merged 40 commits into from
Feb 18, 2020

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jkwoods
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@jkwoods jkwoods commented Feb 10, 2020

  • added slow turn on global force constant - only way to stop explosion (?? at least within my limited knowledge)
  • global force constant eliminates the need for -k in the custombondforce for whatever reason
  • added a pdbwriter for trajectory/testing purposes - one line, should be easy to delete later
  • started incorporating the amber linear peptide stuff and rst builders - currently in progress but doesn't screw up anything else
  • added a bunch of testing pdbs/rst/data
  • added new thermostat, integrator, flatbottom rst
  • added temp coupling collision stuff
  • fine-tuned collisions, temperature
  • in progress: velocity limit, cuttoffnonperiodic stuff (big proteins don't do well yet)

@jkwoods jkwoods requested a review from jro1234 February 10, 2020 18:29
@jkwoods jkwoods changed the title flatbottom, runs without exploding, global force constant RMSD under 1, flatbottom, runs without exploding, global force constant, temp coupling Feb 18, 2020
@jkwoods jkwoods merged commit 2a1b750 into master Feb 18, 2020
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