markovmodel/adaptivemd
A python framework to run adaptive Markov state model (MSM) simulation on HPC resources
PythonLGPL-2.1
Issues
- 0
Local unit tests
#58 opened by thempel - 0
Python 3 compatibility
#57 opened by thempel - 9
Tutorial 5 not working
#51 opened by thempel - 2
Simple test in README.md does not work
#53 opened by eblen - 0
Additional Features
#52 opened by jhprinz - 1
mongodb available in Anaconda distribution
#49 opened by marscher - 2
Events not working
#46 opened by thempel - 3
mongodb file size limitations
#26 opened by thempel - 0
Tutorial part 4
#40 opened by franknoe - 0
Tutorial part 3
#38 opened by franknoe - 0
Complete API docs
#39 opened by franknoe - 0
Tutorial part 2
#37 opened by franknoe - 0
Tutorial part 1
#36 opened by franknoe - 9
Simulation / Model / Analysis Workflow
#25 opened by jhprinz - 8
PyEmma Analysis
#19 opened by thempel - 1
PyEMMA not preserving input file order?
#33 opened by jhprinz - 1
Better worker control
#12 opened by jhprinz - 2
Some worker bug
#31 opened by thempel - 1
MSM analysis worker
#29 opened by thempel - 3
Bug with reloading a project?
#16 opened by thempel - 3
Modeller Arguments are not passed
#17 opened by thempel - 0
Worker stdout handling
#14 opened by thempel - 0
Cancel a running job without shutting down worker
#15 opened by thempel - 5
- 5
worker job queuing might be inefficient
#10 opened by thempel - 0
Create a RP worker
#13 opened by jhprinz - 2
Support Gromacs
#8 opened by jhprinz - 0
Support AceMD
#7 opened by jhprinz