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cmelab
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polybinder
Initialization of thermoplastic polymer systems to simulate thermal welding
GNU General Public License v3.0
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Expand/focus need statement
#106
RainierBarrett
closed
11 months ago
0
Add an efactor parameter to adjust epsilon values
#105
chrisjonesBSU
closed
11 months ago
2
Update Interface and Fused classes, renaname types in pps_opls FF
#104
chrisjonesBSU
closed
1 year ago
1
Change coarse-graining process to work on mbuild compounds instead of GSD files
#103
chrisjonesBSU
closed
1 year ago
2
Validate/pps
#102
chrisjonesBSU
closed
1 year ago
1
Update environment files and fix charge behavior
#101
chrisjonesBSU
closed
1 year ago
1
fix axis that the stack funciton translates on
#100
chrisjonesBSU
closed
1 year ago
1
Make sure to set proper pair exclusions for CG sims
#99
chrisjonesBSU
closed
1 year ago
0
update pekk charges using resp calcs on mid monomer of 5mer
#98
chrisjonesBSU
closed
1 year ago
0
replace 0 with 1 when sampling from weibull distribution
#97
chrisjonesBSU
closed
1 year ago
1
Fix tensile test
#96
chrisjonesBSU
closed
1 year ago
2
Save ParmEd structures to file during system initialization
#95
marjanalbooyeh
closed
1 year ago
2
Improve CG system initializaiton
#94
chrisjonesBSU
closed
1 year ago
1
Fix tensile axis fixed group updates
#93
chrisjonesBSU
closed
1 year ago
0
Fix GPU and CPU container builds
#92
chrisjonesBSU
opened
1 year ago
2
Add a shear test function to the `Simulation` class
#91
chrisjonesBSU
opened
1 year ago
0
Add transverse axis changes during tensile simulations
#90
chrisjonesBSU
opened
1 year ago
0
Fix handling of United Atom systems
#89
chrisjonesBSU
closed
1 year ago
1
Add a carbon fiber initialization scheme
#88
chrisjonesBSU
opened
1 year ago
1
Adding a couple of unit tests
#87
chrisjonesBSU
closed
2 years ago
1
Switching from NPT to NVT integrators
#86
chrisjonesBSU
opened
2 years ago
0
change ff to opls for pps fixtures
#85
chrisjonesBSU
closed
2 years ago
0
Add parital charges for PEEK and PEKK
#84
chrisjonesBSU
opened
2 years ago
1
Add partial charges
#83
chrisjonesBSU
closed
2 years ago
1
Adjust heavy atom mass and charges when removing hydrogens for UA sims
#82
chrisjonesBSU
closed
1 year ago
1
Update mol2 files, add axis rotations of chains
#81
chrisjonesBSU
closed
2 years ago
1
add phase=0 to writers
#80
chrisjonesBSU
closed
2 years ago
1
fix nlist update typo
#79
chrisjonesBSU
closed
2 years ago
1
add restart file write to anneal function
#78
chrisjonesBSU
closed
2 years ago
0
Enforce consistency between CG table potentials and cut off values
#77
chrisjonesBSU
opened
2 years ago
0
Add PPS molecule
#76
chrisjonesBSU
closed
2 years ago
1
Move shrinking to its own simulation function
#75
chrisjonesBSU
closed
2 years ago
1
Anneal shrink
#74
chrisjonesBSU
closed
2 years ago
1
update containers and environments
#73
chrisjonesBSU
closed
2 years ago
1
Update to Hoomd V3
#72
chrisjonesBSU
closed
2 years ago
2
Add restart from GSD
#71
chrisjonesBSU
closed
2 years ago
1
Return done variable depending on the simulation finishing
#70
chrisjonesBSU
closed
2 years ago
1
Allow temp annealing during shrink
#69
chrisjonesBSU
closed
2 years ago
1
Add missing asset files
#68
chrisjonesBSU
closed
2 years ago
0
Refactor CG simulation functionality
#67
chrisjonesBSU
closed
2 years ago
0
Add ability to initialize CG systems, some other fixes
#66
chrisjonesBSU
closed
2 years ago
0
Name change
#65
chrisjonesBSU
closed
2 years ago
0
Add git to container, help tests fail fast
#64
jennyfothergill
closed
2 years ago
0
Update/workflows
#63
jennyfothergill
closed
2 years ago
0
Update copy structure
#62
jennyfothergill
closed
2 years ago
0
Trying out pip install in docker build
#61
jennyfothergill
closed
2 years ago
0
Copy over necessary files for installation
#60
jennyfothergill
closed
2 years ago
0
Update test workflow, container, and environment
#59
jennyfothergill
closed
2 years ago
1
update env name
#58
chrisjonesBSU
closed
2 years ago
0
fix environment name for cpu build
#57
chrisjonesBSU
closed
2 years ago
0
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