Use defaults of LocalEnergyMinimizer.minimize
#31
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mattwthompson
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Mar 27, 2024
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| openmm.LocalEnergyMinimizer.minimize( | ||
| context=context, | ||
| tolerance=10, | ||
| maxIterations=0, | ||
| ) |
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These are the current defaults (8.x line): http://docs.openmm.org/latest/api-python/generated/openmm.openmm.LocalEnergyMinimizer.html?highlight=localenergyminimizer#openmm.openmm.LocalEnergyMinimizer.minimize
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Resolves #30
We might want to stew on this one for a bit. Lexi's report suggest this would produce different MM conformers and I'm guessing this might also impact the time OpenMM spends minimizing each structure. (I don't know if this would be faster or slower.)