issues
search
wiederm
/
endstate_correction
Endstate corrections from MM to QML potential
https://wiederm.github.io/endstate_correction/
MIT License
10
stars
1
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
use endstate_correction with TF
#45
JohannesKarwou
closed
2 years ago
1
First pre-release candidate
#44
wiederm
closed
2 years ago
1
Updating documentation
#43
wiederm
closed
2 years ago
1
Creating github pages
#42
JohannesKarwou
closed
2 years ago
4
About potential input files
#41
xiki-tempula
closed
2 years ago
4
Compatibility
#40
wiederm
closed
2 years ago
1
small bugfix
#39
wiederm
closed
2 years ago
1
Update perform_correction.py
#38
JohannesKarwou
closed
2 years ago
1
Adding figures
#37
saratk1
closed
2 years ago
1
NCMC sampling scheme with free energy estimate
#36
wiederm
closed
1 year ago
1
Update README.md
#35
wiederm
closed
2 years ago
3
make CI work again
#34
wiederm
closed
2 years ago
0
Docs
#33
wiederm
closed
2 years ago
0
Restructuring
#32
wiederm
closed
2 years ago
2
rewrote system module
#31
wiederm
closed
2 years ago
0
Minimal changes (sampling)
#30
saratk1
closed
2 years ago
0
Torsion_plots
#29
wiederm
closed
2 years ago
0
Extending endstate corrections to solvated systems
#28
wiederm
closed
2 years ago
1
Plotting torsion profiles
#27
saratk1
closed
2 years ago
1
Modify plots
#26
saratk1
closed
2 years ago
2
save conformations
#25
saratk1
closed
2 years ago
0
Merge pull request #22 from wiederm/dev
#24
wiederm
closed
2 years ago
0
Torsion profiles
#23
saratk1
closed
2 years ago
0
updating analysis functions
#22
wiederm
closed
2 years ago
0
Adapted switching procedure
#21
saratk1
closed
2 years ago
0
Dev
#20
wiederm
closed
2 years ago
0
modify switching script & small changes in neq.py
#19
saratk1
closed
2 years ago
0
Switching script
#18
saratk1
closed
2 years ago
0
Analysis functions for equ free energy
#17
wiederm
closed
2 years ago
0
Equilibrium free energies
#16
wiederm
closed
2 years ago
0
Fix for atom indexing
#15
saratk1
closed
2 years ago
0
Ci debug
#14
wiederm
closed
2 years ago
1
Prepare scripts for equilibrium sampling
#13
wiederm
closed
2 years ago
1
Merge pull request #11 from wiederm/dev-scripts
#12
wiederm
closed
2 years ago
1
remap atoms
#11
wiederm
closed
2 years ago
1
Streamlining functions and sampling script
#10
wiederm
closed
2 years ago
1
Some improvements for analysis and speedup
#9
wiederm
closed
2 years ago
1
Sampling & switching scripts (for charmm systems) + zinc_id modification
#8
saratk1
closed
2 years ago
1
Dev analysis
#7
wiederm
closed
2 years ago
1
small changes & initialize_simulation_charmm() + tests
#6
saratk1
closed
2 years ago
1
format with black
#5
wiederm
closed
2 years ago
1
Include analysis functions for NEQ and inst switching experiments
#4
wiederm
closed
2 years ago
1
Adding tests & bugfix
#3
wiederm
closed
2 years ago
0
Dev
#2
saratk1
closed
2 years ago
1
Hipen dataset implementation
#1
wiederm
closed
2 years ago
0
Previous