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Update examples to use GRiTS #39

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Update examples to use GRiTS #39

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ef8bfe3
Update p3ht tutorial to use grits
jennyfothergill Jan 27, 2022
5e264ff
Add grits to environment
jennyfothergill Jan 27, 2022
eaf2d38
Sorted dependencies
jennyfothergill Jan 27, 2022
8792d6c
Added rdkit and WIP ITIC notebook
jennyfothergill Jan 27, 2022
57936a8
Merge branch 'master' of github.com:cmelab/morphct into feat/grits
jennyfothergill Jan 27, 2022
7b144ec
Update mbuild
jennyfothergill Jan 27, 2022
bbd3b0d
Update ITIC workflow
jennyfothergill Jan 27, 2022
3f6e4f8
Show current hangups of ITIC process with GRiTS
jennyfothergill Jan 31, 2022
7e2dc33
Add (temporarily) ITIC mol2 file from planckton
jennyfothergill Jan 31, 2022
b405349
Add new itic trajectory with planar ITIC
jennyfothergill Jan 31, 2022
7591dce
Update
jennyfothergill Feb 17, 2022
cda3099
Merge branch 'master' of github.com:cmelab/morphct into feat/grits
jennyfothergill Feb 17, 2022
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397 changes: 397 additions & 0 deletions examples/ITIC-gaff_typed.mol2
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Original file line number Diff line number Diff line change
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