Direct use of weighted Quantum Chemical or Force Field Energy for ligands in BUSTER refinement.

• This feature was introduced in BUSTER releases:
• 08 October 2010 for beta users
• July 2011 production release for academic users
• Introduction gives the theoretical background.
• QM command line options for BUSTER refine and gelly_refine
• QM in refinement tutorial examples
• How to cite use of QM in BUSTER refinement
• QM helper applications to download helper scripts allowing use of ab initio and DFT methods (advanced users only).
• -forcefield option use of MMFF94 forcefield for ligands released 26 Nov 2013

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Page by Oliver Smart from Feb 2011. Any questions regarding our software or this wiki should be directed to buster-develop@globalphasing.com