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REFMAC Garib N Murshudov, Alexei A Vagin, Andrey Lebedev James Foadi, Fei Long

REFMAC Garib N Murshudov, Alexei A Vagin, Andrey Lebedev James Foadi, Fei Long . Version 5.3. From SMILE string to dictionary (LIBCHECK): Now coot uses it Segment id is now used Automatic adjustment for weights Improved bond order extraction from coordinates (more chemical assumptions)

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REFMAC Garib N Murshudov, Alexei A Vagin, Andrey Lebedev James Foadi, Fei Long

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  1. REFMACGarib N Murshudov, Alexei A Vagin, Andrey LebedevJames Foadi, Fei Long

  2. Version 5.3 • From SMILE string to dictionary (LIBCHECK): Now coot uses it • Segment id is now used • Automatic adjustment for weights • Improved bond order extraction from coordinates (more chemical assumptions) • External restraints • Simple xml files for communication

  3. For version 6.0 • Auto twin refinement • Occupancy refinement • Restraints to external similar molecules • Restraints fro secondary structures? • Better NCS restraints (local similarity) • And some other things

  4. Beyond the next release • QM optimisation of ligands • QM optimised templates • Bootstrap for bias removal and resolution extension • Resolution extension for map calculations • And many other things

  5. Low resolution • B value • Unmerged

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