choderalab pymbar-examples issues

choderalab / pymbar-examples

Examples of applications of pymbar to various problems in simulation and experiment

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issues

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pymbar and high/infinity energies

#22 halx opened 8 years ago
3
ValueError: too many values to unpack

#21 hovo1990 opened 9 years ago
4
Compressed data of large files and removed other unneeded files

#20 mrshirts closed 9 years ago
3
Add deprecation note to README

#19 kyleabeauchamp closed 9 years ago
0
Fix README for parallel-tempering-2dpmf

#18 jchodera closed 9 years ago
2
parallel-tempering-2dpmf.py README isn't up to date

#17 mrshirts closed 9 years ago
2
Updating for the new pymbar

#16 mrshirts closed 9 years ago
2
Fix umbrella sampling

#15 kyleabeauchamp closed 9 years ago
5
Should we move these back into pymbar?

#14 kyleabeauchamp closed 9 years ago
17
pull request on dec 30

#13 FEPanalysis closed 9 years ago
3
Added a new version to work with mrshirts/nk branch.

#12 mrshirts closed 9 years ago
0
Added a KL divergence PMF approach

#11 mrshirts closed 9 years ago
0
a pull request on alchemical-free-energy

#10 FEPanalysis closed 9 years ago
4
Update alchemical-gromacs.py

#9 FEPanalysis closed 9 years ago
10
Refactor components that can be reused for different codes or simulation methodologies

#8 jchodera opened 9 years ago
0
Set up IPython notebooks for examples

#7 jchodera opened 9 years ago
0
Automate testing of examples.

#6 mrshirts opened 10 years ago
0
alchemical-gromacs.py bugs

#5 kyleabeauchamp closed 10 years ago
18
Separate Scripts and Libraries (3.0)

#4 kyleabeauchamp opened 10 years ago
3
Move away from reliance on Unix commands

#3 mrshirts closed 9 years ago
5
alchemical-gromacs.py text parsing issue

#2 mrshirts closed 10 years ago
2
What's the status of these?

#1 kyleabeauchamp closed 9 years ago
7