rinikerlab reeds issues

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/

MIT License

30 stars 8 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

new repdat + imd format

#47 SalomeRonja closed 1 year ago
11
corrected filename for physical sampling thresholds

#46 SalomeRonja closed 3 years ago
0
remove equilibration period from undersampling detection

#45 SalomeRonja closed 3 years ago
2
Added a new plot type for plotting exchange frequencies.

#44 candidechamp closed 3 years ago
5
passing thresholds to energy grid plot

#43 SalomeRonja closed 3 years ago
0
RE-Statistics

#42 RiesBen closed 3 years ago
2
Sampling plot

#41 SalomeRonja closed 3 years ago
0
Threshold path fix

#40 SalomeRonja closed 3 years ago
0
vacuum_simulation state opt

#39 SalomeRonja closed 3 years ago
1
state sampling thresholds in vacuum

#38 SalomeRonja closed 3 years ago
3
main into colors

#37 SalomeRonja closed 3 years ago
0
Fix b lower bound step

#36 RiesBen closed 3 years ago
2
missing state_potential_treshold in sampling analysis of lower bound analysis

#35 SalomeRonja closed 3 years ago
4
fix bug in lower bound analysis

#34 SalomeRonja closed 3 years ago
1
Colors

#33 SalomeRonja closed 3 years ago
0
Pot Threshold Correction

#32 RiesBen closed 3 years ago
6
Bug - Potential thresholds are not correctly used.

#31 RiesBen closed 3 years ago
3
removing pot_tresh from sampling_analysis

#30 RiesBen closed 3 years ago
6
UpdateDocumentation

#29 RiesBen closed 3 years ago
8
remove/adapt historical V_tresh

#28 SalomeRonja closed 3 years ago
3
add fraction threshold to global settings file

#27 SalomeRonja closed 3 years ago
8
single bath option

#26 SalomeRonja closed 3 years ago
4
fixing a bug in do_RE_EDS_eoffEstimation.py

#25 SalomeRonja closed 3 years ago
0
ene_ana lib for 30 states

#24 SalomeRonja closed 3 years ago
0
colors in plot_style.py

#23 SalomeRonja closed 3 years ago
6
Pot treshholds physical sampling undersampling

#22 RiesBen closed 3 years ago
4
SolveTheMergeQueue

#21 RiesBen closed 3 years ago
0
Energy offset input preparation - following the SSM approach

#20 candidechamp closed 3 years ago
0
fix a small bug in sopt visualization

#19 SalomeRonja closed 3 years ago
3
New code for the energy offsets

#18 candidechamp closed 3 years ago
21
minor change in README

#17 SalomeRonja closed 3 years ago
0
Change - Preparation of s-optimization input (ported from gitlab)

#16 SalomeRonja closed 2 years ago
7
Bug - Job Preparation lower bound analysis - MULTIBATH (ported from gitlab)

#15 SalomeRonja closed 3 years ago
5
old functions (ported from gitlab)

#14 SalomeRonja closed 3 years ago
6
energy offset plot - sampling_timeseries - error (ported from gitlab)

#13 SalomeRonja closed 3 years ago
15
analysis of step c - error (ported from gitlab)

#12 SalomeRonja closed 3 years ago
3
lowest s-value in step b is 1 for vacuum simulations

#11 SalomeRonja closed 3 years ago
9
Introduce a global settings file (ported from gitlab)

#10 SalomeRonja opened 3 years ago
2
Make Pipeline executable locally and eulerisch (ported from gitlab)

#9 SalomeRonja opened 3 years ago
1
remove old optimize_energy_offsets

#8 SalomeRonja closed 3 years ago
1
two versions of optimize_energy_offsets (ported from gitlab)

#7 SalomeRonja closed 3 years ago
6
try to minimize Unit_Test duration (ported from gitlab)

#6 SalomeRonja closed 3 years ago
2
Input coordinates for step d should be taken from d_sopt - input (ported from gitlab)

#5 SalomeRonja closed 3 years ago
5
Candide

#4 SalomeRonja closed 3 years ago
0
Minor rework of the submission system + new sampling plot

#3 candidechamp closed 3 years ago
0
minor fixing

#2 RiesBen closed 3 years ago
7
Update CI.yaml

#1 RiesBen closed 3 years ago
0