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locsmith / xcamshift

xcamshift - a port of the camshift chemical shift force-field for xplor-nih
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Speed #35

Closed locsmith closed 11 years ago

locsmith commented 11 years ago

now fully working with a cycle time of < 25ms for calcEnergyAndDerivs averaged over 11 calls

locsmith commented 11 years ago

this almost completes all the major speed increases possible from the python -> cython transition