Open SimonBoothroyd opened 4 years ago
This PR adds a new set of optimisation input files - the training set is the same as the expanded_set, however these inputs now mark the more generic
expanded_set
[#1:1]-[#6X4]-[#7,#8,#9,#16,#17,#35]
[#1:1]-[#6X3](~[#7,#8,#9,#16,#17,#35])~[#7,#8,#9,#16,#17,#35]
[#1:1]-[#8]
Van der Waal parameters as refittable.
Description
This PR adds a new set of optimisation input files - the training set is the same as the
expanded_set, however these inputs now mark the more generic[#1:1]-[#6X4]-[#7,#8,#9,#16,#17,#35][#1:1]-[#6X3](~[#7,#8,#9,#16,#17,#35])~[#7,#8,#9,#16,#17,#35][#1:1]-[#8]Van der Waal parameters as refittable.
Status