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apallath
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WHAM
Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-consistent iteration approaches.
https://apallath.github.io/WHAM/
MIT License
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WHAM for parallel tempering MC simulations at different temperatures?
#23
shanilpanara
opened
9 months ago
0
Add 'fast' option for 2D binning in binless.Calc1D
#22
apallath
closed
2 years ago
1
Profiling and optimization
#21
apallath
opened
2 years ago
2
Examples
#20
apallath
opened
2 years ago
1
Migrate NLL and grad NLL workers to C/C++ extensions.
#19
apallath
closed
2 years ago
1
Rewrite tests to match API changes.
#17
apallath
closed
3 years ago
0
Tests for serialization
#16
apallath
closed
2 years ago
1
Tests for bootstrapping
#15
apallath
opened
3 years ago
0
Minor fixes
#14
apallath
closed
3 years ago
0
Minor feature enhancements
#13
apallath
closed
3 years ago
0
Minor fixe
#12
apallath
closed
3 years ago
0
Minor fixes
#11
apallath
closed
3 years ago
0
Fix function import styles for umbrella potentials for consistency with Google style
#10
apallath
closed
3 years ago
0
2D binless WHAM
#9
apallath
closed
2 years ago
1
Restart self-consistent WHAM from saved g_i?
#8
apallath
closed
3 years ago
0
Log-likelihood WHAM won't optimize on protein dewetting dataset.
#7
apallath
closed
3 years ago
1
Add GitHub actions integration tests
#6
apallath
closed
3 years ago
0
Output individual window biased free energies
#5
apallath
closed
3 years ago
1
WHAM error implementation
#4
apallath
closed
3 years ago
0
Optimization issues with log-likelihood maximization approach
#3
apallath
closed
3 years ago
1
Initial guess for log-likelihood maximization approach
#2
apallath
opened
3 years ago
1
Create LICENSE
#1
apallath
closed
3 years ago
0