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Releases: essex-lab/grand

grand 1.1.0

10 Jun 13:48
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  • Includes GCNCMC moves, where NCMC can be used to improve the acceptance rates of water insertions and deletions
  • Tidying and improvement to auxiliary functions

grand 1.0.1

09 Nov 15:41
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  • Made much less memory intensive
  • Fixed some minor bugs in auxiliary functions

grand 1.0.0

08 Jun 20:41
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  • Initial release
  • Python module for executing GCMC moves on water molecules in OpenMM
  • Tested up to v7.3.1 of OpenMM