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.

https://rinikerlab.github.io/reeds/

rinikerlab/reeds Issues

Bug: Physical Sampling threshold detection
Closed a year ago
new repdat + imd format
Closed a year ago11
number of roundtrips
Closed 2 years ago5
Introduce a global settings file (ported from gitlab)
Updated 2 years ago2
Change - Preparation of s-optimization input (ported from gitlab)
Closed 2 years ago7
Random Cluster Bugs
Updated 2 years ago14
SSM approach not working on eoff rebalance branch
Closed 3 years ago1
remove equilibration period from undersampling detection
Closed 3 years ago2
lost files during copying from scratch
Closed 3 years ago1
Make Pipeline executable locally and eulerisch (ported from gitlab)
Updated 3 years ago1
RE-Statistics
Closed 3 years ago2
energy offset plot - sampling_timeseries - error (ported from gitlab)
Closed 3 years ago15
colors in plot_style.py
Closed 3 years ago6
state sampling thresholds in vacuum
Closed 3 years ago3
missing state_potential_treshold in sampling analysis of lower bound analysis
Closed 3 years ago4
Bug - Potential thresholds are not correctly used.
Closed 3 years ago3
old functions (ported from gitlab)
Closed 3 years ago6
add fraction threshold to global settings file
Closed 3 years ago8
remove/adapt historical V_tresh
Closed 3 years ago3
analysis of step c - error (ported from gitlab)
Closed 3 years ago3
Bug - Job Preparation lower bound analysis - MULTIBATH (ported from gitlab)
Closed 3 years ago5
SolveTheMergeQueue
Closed 3 years ago
lowest s-value in step b is 1 for vacuum simulations
Closed 3 years ago9
two versions of optimize_energy_offsets (ported from gitlab)
Closed 3 years ago6
try to minimize Unit_Test duration (ported from gitlab)
Closed 3 years ago2
Input coordinates for step d should be taken from d_sopt - input (ported from gitlab)
Closed 3 years ago5