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mosdef-hub
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reproducibility_study
Repo for data collection, discussion, etc for a MoSDeF reproducibility study.
MIT License
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Add hoomd v4 single point energy raw and log files
#264
CalCraven
closed
1 month ago
0
Update GOMC SPE
#263
daico007
closed
1 month ago
1
[pre-commit.ci] pre-commit autoupdate
#262
pre-commit-ci[bot]
closed
1 month ago
0
Consolidating HOOMD project and clean up
#261
daico007
closed
1 month ago
1
Include all analysis
#260
daico007
closed
4 months ago
1
[pre-commit.ci] pre-commit autoupdate
#259
pre-commit-ci[bot]
closed
4 months ago
0
[pre-commit.ci] pre-commit autoupdate
#258
pre-commit-ci[bot]
closed
8 months ago
0
Print out more values of RR comparisons for conclusions.
#257
CalCraven
opened
9 months ago
0
[pre-commit.ci] pre-commit autoupdate
#256
pre-commit-ci[bot]
closed
10 months ago
0
add spce conversion code
#255
ramanishsingh
closed
10 months ago
0
Hans Hasse comparison plots
#254
CalCraven
closed
9 months ago
0
update label in CDF plot
#253
ramanishsingh
closed
10 months ago
0
Add oplsaa and trappe XML
#252
daico007
closed
10 months ago
0
update aggregate data from latest data
#251
daico007
closed
10 months ago
1
HOOMD-blue 4.x subproject
#250
joaander
closed
11 months ago
2
Rerun hoomd4 single point energies and write out a relative_error_csv
#249
CalCraven
closed
11 months ago
0
Updating MC3S ethanol and water data
#248
ramanishsingh
closed
12 months ago
0
[pre-commit.ci] pre-commit autoupdate
#247
pre-commit-ci[bot]
closed
12 months ago
0
Set up new simulation for ethanol
#246
daico007
closed
11 months ago
1
Flex sub
#245
ramanishsingh
closed
1 year ago
0
add mcccs methane lammps energies
#244
ramanishsingh
closed
1 year ago
1
Flex sub
#243
ramanishsingh
closed
1 year ago
0
Bussi Thermostat
#242
CalCraven
closed
1 year ago
0
Clean up unnecessary files
#241
ramanishsingh
opened
1 year ago
1
add project_rahman.py for hoomd lrc
#240
daico007
closed
1 year ago
0
Add hoomd project_rahman.py
#239
daico007
closed
1 year ago
0
Pinning all software in environment.yml
#238
daico007
opened
1 year ago
0
update rcut simulations
#237
ramanishsingh
closed
1 year ago
0
Updates to SPE for Foyer forcefield parameters
#236
CalCraven
closed
10 months ago
1
Update data
#235
daico007
closed
1 year ago
1
Repair gomc log-spe.txt
#234
CalCraven
closed
11 months ago
2
update SPE mcccs
#233
ramanishsingh
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#232
pre-commit-ci[bot]
closed
1 year ago
0
add plots
#231
ramanishsingh
closed
1 year ago
0
update plots
#230
ramanishsingh
closed
1 year ago
0
hoomd flex spe benzene
#229
ramanishsingh
closed
1 year ago
1
change fig size
#228
ramanishsingh
closed
1 year ago
0
methane and ethanol plots
#227
ramanishsingh
closed
1 year ago
0
fix foyer, mbuild, signac, flow versions
#226
ramanishsingh
closed
1 year ago
0
methane systemsize
#225
ramanishsingh
closed
1 year ago
0
mc mc bl comparison
#224
ramanishsingh
closed
1 year ago
0
Rerun spe data parsed from log.txt to get correct headings
#223
CalCraven
closed
1 year ago
0
Water SPCE SPE
#222
ramanishsingh
closed
1 year ago
0
update water MC3S SPE
#221
ramanishsingh
closed
1 year ago
0
Cassandra spe water rerun
#220
rwsmith7531
closed
1 year ago
1
Scripts for generating comparison figures for Hans Hasse paper
#219
CalCraven
closed
10 months ago
0
Adjustments to project.py for LAMMPS Simulations
#218
CalCraven
closed
1 year ago
0
remove null ensemble
#217
daico007
closed
1 year ago
0
Add spce water with nist params subproject
#216
daico007
closed
1 year ago
1
Latest rebasing
#215
ramanishsingh
closed
1 year ago
0
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