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locsmith / xcamshift

xcamshift - a port of the camshift chemical shift force-field for xplor-nih
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prepare target atoms called to eagerly on startup #33

Closed locsmith closed 11 years ago

locsmith commented 11 years ago

prepare 'target atoms' is being called too frequently on startup:

here is an example of an instrumented run

prepare target atoms nb 140815940 prepare target atoms BB 174072092 prepare target atoms EXTRA 174072172 prepare target atoms SIDECHAIN 174072332 prepare target atoms nb 140815940 prepare structure BB 174072092 coord file gb3_refined_II_xplor.pdb prepare structure EXTRA 174072172 prepare structure SIDECHAIN 174072332 prepare structure nb 140815940 prepare target atoms nb 140815940 prepare target atoms BB 174072092 prepare target atoms EXTRA 174072172 prepare target atoms SIDECHAIN 174072332 prepare target atoms nb 140815940 prepare round BB 174072092 prepare round EXTRA 174072172 prepare round SIDECHAIN 174072332 prepare round nb 140815940

call

call

call coord file gb3_step_1.pdb prepare round BB 174072092 prepare round EXTRA 174072172 prepare round SIDECHAIN 174072332 prepare round nb 140815940