rinikerlab/Ensembler
Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method development or to deepen understanding of a broad spectrum of modeling methods, from basic sampling techniques to enhanced sampling and free energy calculations. It is easy to install, fast, increases shareability, comparability, and reproducibility of scientific code developments.
PythonMIT
Issues
- 1
- 0
Units of Measurement and Temperature Issues
#52 opened by robinwuff - 0
- 1
Additional Features
#10 opened by RiesBen - 0
Build Release V.1.0 & Citeable
#27 opened by RiesBen - 1
- 1
Beautify JNBs with Markdown text
#12 opened by RiesBen - 0
Update ReadMe file
#19 opened by RiesBen - 1
- 0
Bring RE to Ensembler
#5 opened by RiesBen - 0
LongTerm Refactoring
#11 opened by RiesBen - 0
CI integration
#32 opened by RiesBen - 1
- 1
DocStrings:
#4 opened by RiesBen - 1
Fix axis label of static_sim_plots
#26 opened by linkerst - 1
Verlocity Verlet does not work for 2D potential
#23 opened by linkerst - 0
Implementation
#20 opened by RiesBen - 1
Introduction
#18 opened by RiesBen - 1
Conclusion
#21 opened by RiesBen - 1
cookie Cutter Repo
#14 opened by RiesBen - 2
Enhanced sampling
#6 opened by linkerst - 0
Refactoring
#8 opened by RiesBen - 0
Thermostats
#3 opened by RiesBen - 2
Problem with nDim with 2D potentials
#9 opened by linkerst - 1
Integrators
#1 opened by RiesBen - 0
Reweighting
#7 opened by linkerst