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shirtsgroup
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cg_pyrosetta
A python package which enables CG residues in a working version of PyRosetta
MIT License
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Branch for testing terphenyl oligomers in CG PyRosetta
#47
tlfobe
opened
1 year ago
0
Documentation
#46
tlfobe
opened
1 year ago
0
Terphenyl
#45
tlfobe
closed
1 year ago
1
Lots of work done on this branch that should of been in separate branches
#44
tlfobe
closed
2 years ago
0
added new directories for longer resiude simulations
#43
tlfobe
closed
2 years ago
1
added some structural changes to include longer residue simulations, …
#42
tlfobe
closed
3 years ago
0
Jupyter notebooks are making this repository unnecisarily large
#41
tlfobe
opened
3 years ago
0
started new signac workflow for running analysis in independent chunks
#40
tlfobe
closed
3 years ago
1
started dynamic annealing o object
#39
tlfobe
closed
3 years ago
2
New script to reset simulations without deleting other parts of the workspace
#38
tlfobe
closed
3 years ago
0
Benchmarking
#37
tlfobe
closed
3 years ago
1
Pull request for changes to the BA experiment
#36
tlfobe
closed
3 years ago
0
New models
#35
tlfobe
closed
3 years ago
0
Problem restarting simulations
#34
tlfobe
opened
3 years ago
0
Sc bl exp
#33
tlfobe
closed
3 years ago
0
Created Energy and structure observers to separate functionality (and open possiblity for other observers in the future)
#32
tlfobe
closed
3 years ago
0
forgot to commit new utils.py module for building and initialzing cg_…
#31
tlfobe
closed
4 years ago
0
Extra res fa flag
#30
tlfobe
closed
4 years ago
0
added lines to only read files that end with .params as extra res files
#29
tlfobe
closed
4 years ago
0
Extra res fa flag
#28
tlfobe
closed
4 years ago
0
added files for running SC experiment
#27
tlfobe
closed
4 years ago
0
Timing
#26
tlfobe
closed
4 years ago
0
Signac parameter scan
#25
tlfobe
closed
4 years ago
1
Signac parameter scan
#24
tlfobe
closed
4 years ago
1
added recent changes to include use of `-add_atom_types` flag
#23
tlfobe
closed
4 years ago
0
setBondLenghts mover throws an error
#22
tlfobe
closed
4 years ago
1
residue_types.txt accumulates input residues at the bottom
#21
tlfobe
opened
4 years ago
0
Monte carlo sim ex
#20
tlfobe
closed
4 years ago
0
Using Rmin or Sigma for LJ potential
#19
tlfobe
opened
4 years ago
0
Sc dihe+angle mover
#18
tlfobe
closed
4 years ago
3
Cg monte carlo dev
#17
tlfobe
closed
4 years ago
1
PyRosetta as a submodule
#16
tlfobe
opened
4 years ago
0
Adding some cgopenmm_cgpyrosetta comparison files
#15
tlfobe
closed
4 years ago
1
Start a readthedocs style documentation
#14
tlfobe
opened
5 years ago
0
Many examples could be moved to new modules or implemented as tests
#13
tlfobe
opened
5 years ago
0
Check reading from a PDB functionality
#12
tlfobe
closed
4 years ago
3
pushing all advancedments from prelim figure making, this includes: A…
#11
tlfobe
closed
4 years ago
1
Random configurations
#10
tlfobe
closed
5 years ago
0
Refactoring some internals to try and be more compliant with SOLID principles
#9
tlfobe
closed
4 years ago
1
Changing LJ parameters does not update if PyRosetta is already intialized
#8
tlfobe
closed
4 years ago
1
Technically the copyright should be CU Boulder
#7
mrshirts
closed
5 years ago
4
Working branch
#6
tlfobe
closed
5 years ago
0
Merging working_branch to master
#5
tlfobe
closed
5 years ago
0
Remove dependence residue name dependence CG_movers using `conformation.bonded_neighbor_all()`
#4
tlfobe
closed
4 years ago
2
Seg fault when trying to use separate 'cg_models' `residue_type_set` and `atom_type_set`
#3
tlfobe
closed
4 years ago
1
mm_bend in conjunction with MinMover() causes unexpected error
#2
tlfobe
closed
4 years ago
3
move set_BBB_angles and set_BBBB_dihe to CG_movers
#1
tlfobe
opened
5 years ago
1