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wiederm
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endstate_correction
Endstate corrections from MM to QML potential
https://wiederm.github.io/endstate_correction/
MIT License
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Update FEP Protocol
#95
saratk1
closed
7 months ago
0
Adjust FEP protocol
#94
saratk1
closed
7 months ago
1
Change the frequency of saving trajectory
#93
xiki-tempula
closed
10 months ago
0
Change the frequency of saving the trajectory
#92
xiki-tempula
closed
10 months ago
0
Save the switching trajectory into files to avoid OOM issue
#91
xiki-tempula
closed
11 months ago
1
save state and traj into a file
#90
xiki-tempula
closed
11 months ago
0
The interplay between perform_endstate_correction and return_endstate_correction
#89
xiki-tempula
closed
12 months ago
2
docs(contributor): contributors readme action update
#88
github-actions[bot]
closed
1 year ago
0
docs(contributor): contributors readme action update
#87
github-actions[bot]
closed
11 months ago
0
add contributor
#86
wiederm
closed
1 year ago
0
Create a conda package for endstate_correction
#85
xiki-tempula
closed
12 months ago
1
Allow EndstateCorrectionAMBER class to run only with CPU
#84
xiki-tempula
closed
1 year ago
0
Adjust potential energy evaluation in NEQ switching and SMC protocol
#83
saratk1
opened
1 year ago
0
Request for macOS Compatibility and Optional Dependency: Remove Conda Package nnops
#82
xiki-tempula
closed
1 year ago
1
Smc protocol
#81
wiederm
closed
1 year ago
0
Update documentation and clean up repo
#80
saratk1
closed
1 year ago
1
Smc protocol
#79
wiederm
closed
1 year ago
0
When lambda=0 run the simulation without openmm-ml
#78
xiki-tempula
opened
1 year ago
2
Sequential MC
#77
wiederm
closed
1 year ago
6
Simplify the Simulation to make the integration easier
#76
xiki-tempula
closed
1 year ago
0
Updating documentation
#75
wiederm
closed
1 year ago
1
Update protocol.py
#74
wiederm
closed
1 year ago
1
Update FEP protocol
#73
saratk1
closed
1 year ago
1
Sampling and reweighting scripts are working with SMILES string using the openff-toolkit
#72
wiederm
closed
1 year ago
2
Update protocol.py
#71
wiederm
closed
1 year ago
5
make it easier to obtain free energy estimate without also plotting
#70
wiederm
closed
1 year ago
1
Change the print to read protocol.method
#69
xiki-tempula
closed
1 year ago
0
Update README.md
#68
wiederm
closed
1 year ago
0
Fix the nnops to use the cuda version
#67
xiki-tempula
closed
1 year ago
1
Fix the nnops to use the cuda version
#66
xiki-tempula
closed
1 year ago
1
example scripts for reference/target free energies
#65
wiederm
closed
1 year ago
0
Fix cuda error on GH
#64
wiederm
closed
1 year ago
0
Allow switches to start from NpT trajectories
#63
wiederm
closed
1 year ago
5
clean up code
#62
wiederm
closed
1 year ago
2
Dep
#61
wiederm
closed
1 year ago
0
npt handling
#60
JohannesKarwou
closed
5 months ago
0
Smoothen the interface
#59
xiki-tempula
closed
1 year ago
2
Torsion scans
#58
wiederm
closed
1 year ago
1
Adjust switching protocol
#57
saratk1
closed
1 year ago
0
Refactor plotting function
#56
wiederm
closed
1 year ago
1
Feat hdf5
#55
xiki-tempula
closed
1 year ago
0
Better plots for results
#54
wiederm
closed
1 year ago
1
Refractor the set up to allow potentially using amber as input and allow interface with BSS eaiser
#53
xiki-tempula
closed
1 year ago
6
Improve generate_samples function
#52
wiederm
closed
1 year ago
1
Additional options for openmm system
#51
JohannesKarwou
closed
5 months ago
1
Small modifications
#50
JohannesKarwou
closed
1 year ago
0
Double
#49
wiederm
closed
2 years ago
1
Torsion
#48
wiederm
closed
2 years ago
1
Mbar_update
#47
wiederm
closed
2 years ago
0
Tests
#46
wiederm
closed
2 years ago
1
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