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Issue with Mogul from Cambridge Structural Database System 2013 Release v5.34


Contents


Identification of the problem release


The problem

results with 2012 release mogul results with 2013 release mogul
2012_atp_schematic.png 2013_atp_schematic.png
grade 'c1ccccc1' -f
head grade-XXX.cif
head grade-XXX.cif
#  Bonds defined by QM have a sigma of 0.030
#  Angles defined by QM have a sigma of 3.0
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                 6
#     bonds to hydrogen set to neutron values     6
#     bonds lengths set by partial QM             0
# Bond Angles
#     angles/sigmas set by mogul                  6
#     non-H angles set by partial QM              0
#  Bonds defined by QM have a sigma of 0.030
#  Angles defined by QM have a sigma of 3.0
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                 0
#     bonds to hydrogen set to neutron values     6
#     bonds lengths set by partial QM             6
# Bond Angles
#     angles/sigmas set by mogul                  0
#     non-H angles set by partial QM              6

How to fix


grade and buster-report changes


For further help on this issue


Page original version 14th March 2013, Updated 26th March 2013. Address problems, corrections and clarifications to buster-develop@globalphasing.com