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RMSD under 1, flatbottom, runs without exploding, global force constant, temp coupling #12
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Owner
jkwoods
commented
Feb 10, 2020
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edited
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edited
- 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)
john's corrections
vital update
Update run-test-omm_walker.py
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