rinikerlab/reeds
This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
PythonMIT
Issues
- 0
Bug: Physical Sampling threshold detection
#78 opened by candidechamp - 11
new repdat + imd format
#47 opened by SalomeRonja - 5
number of roundtrips
#57 opened by SalomeRonja - 2
- 7
- 14
Random Cluster Bugs
#56 opened by RiesBen - 1
- 2
- 1
lost files during copying from scratch
#49 opened by SalomeRonja - 1
- 2
RE-Statistics
#42 opened by RiesBen - 15
- 6
colors in plot_style.py
#23 opened by SalomeRonja - 3
state sampling thresholds in vacuum
#38 opened by SalomeRonja - 4
missing state_potential_treshold in sampling analysis of lower bound analysis
#35 opened by SalomeRonja - 3
- 6
old functions (ported from gitlab)
#14 opened by SalomeRonja - 8
- 3
remove/adapt historical V_tresh
#28 opened by SalomeRonja - 3
- 5
Bug - Job Preparation lower bound analysis - MULTIBATH (ported from gitlab)
#15 opened by SalomeRonja - 0
SolveTheMergeQueue
#21 opened by RiesBen - 9
- 6
- 2
- 5
Input coordinates for step d should be taken from d_sopt - input (ported from gitlab)
#5 opened by SalomeRonja