issues
search
cmelab
/
polybinder
Initialization of thermoplastic polymer systems to simulate thermal welding
GNU General Public License v3.0
2
stars
5
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Non-cubic volumes, Tensile Testing, Coarse-grained systems
#56
chrisjonesBSU
closed
2 years ago
1
Add mol2 files for PEEK and PEKK
#55
chrisjonesBSU
closed
2 years ago
2
fix reset of kT after shrink
#54
chrisjonesBSU
closed
2 years ago
1
fix environment files with mbuild upgrade
#53
chrisjonesBSU
closed
3 years ago
0
Add PPS molecule to available compounds
#52
chrisjonesBSU
closed
2 years ago
0
Handling of non-cubic systems
#51
chrisjonesBSU
closed
2 years ago
1
Double check that we have proper warnings/assertions for all of the possible param combinations
#50
chrisjonesBSU
closed
2 years ago
0
Fix setup.py file
#49
chrisjonesBSU
closed
3 years ago
1
Remove gaussian sampling, prevent 0-mass weibull samples
#48
RainierBarrett
closed
2 years ago
4
Revamp system and simulation initialization
#47
chrisjonesBSU
closed
3 years ago
3
Fix gsd dumps, update environment to use mbuild 0.11.0
#46
chrisjonesBSU
closed
3 years ago
0
Manually define monomer sequence
#45
chrisjonesBSU
closed
3 years ago
1
Large, single chain simulations
#44
chrisjonesBSU
closed
3 years ago
1
Update/ymls
#43
jennyfothergill
closed
3 years ago
0
Using mbuild's polymer class for building up molecules
#42
chrisjonesBSU
closed
3 years ago
1
Switch polymer building step from the DeepSMILES generator to mBuild
#41
chrisjonesBSU
closed
3 years ago
1
Using kcal/mol and ang; added tests for conversions and base units
#40
chrisjonesBSU
closed
3 years ago
1
added init file to utils dir
#39
chrisjonesBSU
closed
3 years ago
0
The utils directory isn't added when installing uli-init via the .yml file
#38
chrisjonesBSU
closed
3 years ago
4
Streamline container size
#37
jennyfothergill
closed
3 years ago
7
Feat/blacken
#36
jennyfothergill
closed
3 years ago
1
a couple more updates for the containers
#35
jennyfothergill
closed
3 years ago
1
Feat/container
#34
jennyfothergill
closed
3 years ago
1
installing via environment-dev throws error
#33
jennyfothergill
closed
3 years ago
4
Add/slabs
#32
chrisjonesBSU
closed
3 years ago
0
HOOMD-TF CG Example
#31
RainierBarrett
opened
3 years ago
5
Add wall potentials
#30
chrisjonesBSU
closed
3 years ago
0
Fix/unit conv
#29
chrisjonesBSU
closed
3 years ago
0
Fix/anneal
#28
chrisjonesBSU
closed
3 years ago
0
Add PDI Sampling Unit Tests
#27
RainierBarrett
closed
3 years ago
4
Unit tests and GAFF set up changes
#26
chrisjonesBSU
closed
3 years ago
0
PDI Sampling
#25
chrisjonesBSU
closed
3 years ago
0
Install mbuild from anaconda rather than my fork
#24
chrisjonesBSU
closed
3 years ago
0
Address PDI Sampling Range
#23
RainierBarrett
closed
2 years ago
1
Feat/remove hydrogen
#22
chrisjonesBSU
closed
3 years ago
0
Remove my fork of mbuild as dependency
#21
chrisjonesBSU
closed
3 years ago
0
Add different copolymer arrangement functionality
#20
chrisjonesBSU
closed
3 years ago
1
Seed variable error
#19
chrisjonesBSU
closed
3 years ago
0
the oxygen on the terminal monomer now has the hydrogen it needs
#18
chrisjonesBSU
closed
3 years ago
0
Fix atom typing errors when using OPLS
#17
chrisjonesBSU
opened
3 years ago
0
Change where random.seed() is called
#16
chrisjonesBSU
closed
3 years ago
0
added a seed parameter to both System and Simulation classes
#15
chrisjonesBSU
closed
3 years ago
0
Add PDI sampling support
#14
RainierBarrett
closed
3 years ago
8
Fix e_factor implementation
#13
chrisjonesBSU
opened
3 years ago
0
Install mbuild from my fork as temporary fix to shift_coords causing particles out-of-box
#12
chrisjonesBSU
closed
3 years ago
0
Fix target box and initial box lengths by dividing by ref distance
#11
chrisjonesBSU
closed
3 years ago
0
Set up a CI tool
#10
chrisjonesBSU
closed
3 years ago
3
Divide final box lengths by the reference distance
#9
chrisjonesBSU
closed
3 years ago
1
Start writing some unit tests
#8
chrisjonesBSU
closed
3 years ago
1
Get rid of dev environment file and instructions
#7
chrisjonesBSU
closed
3 years ago
0
Previous
Next