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proteneer
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timemachine
Differentiate all the things!
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Revert chiral validity removal. Now fall-back if no valid groups are found.
#1430
proteneer
opened
1 day ago
0
Add Titles to HREX plots
#1429
badisa
closed
4 days ago
0
[DRAFT] Optimize bonds and chiral volumes broken.
#1428
proteneer
opened
5 days ago
0
CI Testing
#1427
badisa
opened
5 days ago
0
Optimize Lambda Schedule Targeting Overlap Between Windows
#1426
badisa
opened
1 week ago
1
Move HostConfig into submodule to prevent circular imports
#1425
mcwitt
closed
1 week ago
1
Add option to enable REST in single-topology transformations with HREX
#1424
mcwitt
opened
1 week ago
0
Stagger interpolation for core torsions that are turning on or off.
#1423
proteneer
closed
1 week ago
0
Split of propers and impropers from torsions, add ST symmetry test.
#1422
proteneer
closed
1 week ago
0
Enables minimizing system with only parts of system restrained
#1421
badisa
closed
1 week ago
0
Code Clean-Up and split proper + improper terms.
#1420
proteneer
closed
1 week ago
2
Fix nightly tests.
#1419
proteneer
closed
2 weeks ago
1
Bugfix for improper parameterization and canonicalization.
#1418
proteneer
closed
2 weeks ago
0
Revert 1-4 charge scaling change
#1417
mcwitt
closed
3 weeks ago
0
Upgrade Cuda to 12.4.1
#1416
badisa
closed
2 weeks ago
0
Best-first MCS search
#1415
mcwitt
closed
2 weeks ago
2
Fixes incorrect print in minimizer
#1414
badisa
closed
2 weeks ago
0
Add resolve_intramol_clashes
#1413
maxentile
opened
4 weeks ago
0
(Do not merge) Testing CI
#1412
badisa
closed
3 weeks ago
0
Move more tests to nocuda
#1411
badisa
closed
1 month ago
0
store bond elements in EnvironmentBCCHandler
#1410
jkausrelay
closed
3 weeks ago
0
Remove OpenMM import
#1409
badisa
closed
1 month ago
0
Mark test_chiral_topology with nocuda
#1408
badisa
closed
1 month ago
0
Accept conformer id in utilities
#1407
mcwitt
closed
1 month ago
0
Add support for chiral volume conversions
#1406
proteneer
closed
2 weeks ago
4
Adds support for different minimization schemes
#1405
badisa
closed
1 month ago
0
Enable Serialization of PrecomputedChargeHandler
#1404
badisa
closed
1 month ago
0
Reduce MAX_FORCE_NORM by factor of 5
#1403
badisa
closed
1 month ago
0
Fixes Support for Disabling Optimizations
#1402
badisa
closed
1 month ago
3
Raise exception on unstable simulations
#1401
badisa
closed
1 month ago
0
Adds AM1BCC forcefields for Smirnoff 2.0 and 2.2
#1400
badisa
closed
1 month ago
0
Fix 1-4 scaling factors for both ligand and protein.
#1399
proteneer
closed
1 month ago
0
Remove application code from rbfe module
#1398
mcwitt
closed
1 month ago
0
Ensure permutation equivariance of `oe_assign_charges`
#1397
maxentile
closed
1 month ago
2
Fix Chiral restraint funcs when there are no chiral restraints
#1396
badisa
closed
1 month ago
0
Shallow clone of OpenMM
#1395
badisa
closed
1 month ago
0
Mark CPU only Chiral tests as nocuda
#1394
badisa
closed
1 month ago
0
Perform restrained minimization on InitialStates
#1393
badisa
closed
1 month ago
0
Perform shallow clones of Pybind/Eigen
#1392
badisa
closed
2 months ago
0
Clean up HREX, BDExchangeMover and TIBDExchangeMover
#1391
badisa
closed
2 months ago
0
Updates to EnvironmentBCCHandler
#1390
jkausrelay
closed
1 month ago
3
Allocate memory only once in multiple_step methods
#1389
badisa
closed
2 months ago
1
Update jax to 0.4.28 to fix memory corruption issue
#1388
jkausrelay
closed
2 months ago
0
Protocol overlap utils
#1387
maxentile
closed
1 month ago
0
Revert "Release GIL on pybind calls to Context"
#1386
badisa
closed
2 months ago
1
[wip] Offline overlap-based protocol rebalancing
#1385
maxentile
closed
1 month ago
1
remove extraneous summed potential now that the L-E ixn groups are merged
#1384
jkausrelay
closed
2 months ago
2
Add InteractionGroupTraj
#1383
maxentile
closed
1 month ago
1
Parallelize HREX Windows with Threads
#1382
badisa
closed
2 months ago
0
Updates docker and gitignore
#1381
badisa
closed
2 months ago
0
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