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cbc-univie
/
transformato
Set up relative free energy calculations using a common scaffold
https://cbc-univie.github.io/transformato/
MIT License
22
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6
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Potential shapes
#80
agrass15268
closed
2 years ago
1
updated overview figure
#79
JohannesKarwou
closed
2 years ago
1
Representation issue in README.md
#78
bbraunsfeld
closed
2 years ago
2
cleaning up repo
#77
wiederm
closed
2 years ago
1
changing to new openmm version
#76
JohannesKarwou
closed
2 years ago
0
absolute solvation
#75
JohannesKarwou
closed
2 years ago
1
Test fixes to openmmtools flatbottoms
#74
agrass15268
closed
2 years ago
0
using openmmtools for flat bottom restraints
#73
JohannesKarwou
closed
2 years ago
4
TODO for point mutations
#72
szaand
closed
1 year ago
1
Charge compensation between intermediate states
#71
szaand
opened
2 years ago
0
clear svg representation
#70
JohannesKarwou
closed
2 years ago
1
adding moreions file to toppar.str
#69
JohannesKarwou
closed
2 years ago
0
adding toppar_all36_moreions to the toppar.str
#68
JohannesKarwou
closed
2 years ago
0
More ions
#67
szaand
closed
2 years ago
1
Implementing the advanced molecular mutation workflow
#66
wiederm
closed
2 years ago
1
documentation
#65
wiederm
closed
2 years ago
3
Workloadmanager selective
#64
agrass15268
closed
2 years ago
5
updating restraints in wiederm/transformato
#63
JohannesKarwou
closed
2 years ago
0
Restraints
#62
JohannesKarwou
closed
2 years ago
2
Merging branch restraints from JohannesKarwou/transformato to mwieder/transformato
#61
JohannesKarwou
closed
2 years ago
0
Dev doc
#60
JohannesKarwou
closed
2 years ago
0
Workloadmanager
#59
JohannesKarwou
closed
2 years ago
2
worloadmanager
#58
JohannesKarwou
closed
2 years ago
0
workload manager
#57
JohannesKarwou
closed
2 years ago
0
supporting restraints in transformato
#56
agrass15268
closed
2 years ago
0
updating the README file
#55
JohannesKarwou
closed
2 years ago
1
Cleaning up the test functionalities
#54
JohannesKarwou
closed
2 years ago
4
supporting charmm_openmm
#53
JohannesKarwou
closed
2 years ago
1
Support for Charmm_OpenMM
#52
JohannesKarwou
closed
2 years ago
1
Tf_routes
#51
wiederm
closed
2 years ago
1
backward compatibility to CHARMM/domdec
#50
wiederm
closed
2 years ago
1
add annotation to overlap plot
#49
wiederm
closed
2 years ago
1
handling of lonepairs in the dummy region
#48
JohannesKarwou
closed
2 years ago
4
Platform
#47
wiederm
closed
2 years ago
1
Hmr
#46
wiederm
closed
2 years ago
1
correct toppar version
#45
JohannesKarwou
closed
2 years ago
1
update toppar.str, move generation of toppar folder
#44
wiederm
closed
2 years ago
2
currently we can only use openmm 7.5
#43
JohannesKarwou
closed
2 years ago
1
Change handling of toppar directory
#42
JohannesKarwou
closed
2 years ago
0
Adding gitattributes file to correctly determine used language
#41
wiederm
closed
2 years ago
1
Option for choosing OpenCL
#40
JohannesKarwou
closed
2 years ago
3
additional mutation options
#39
JohannesKarwou
closed
3 years ago
1
adapt perform_mutation function
#38
JohannesKarwou
closed
3 years ago
0
Mdanalysis upstream
#37
wiederm
closed
3 years ago
1
adding action config
#36
wiederm
closed
3 years ago
1
Multi-site
#35
wiederm
closed
3 years ago
0
Cleanup
#34
wiederm
closed
3 years ago
0
use either mdanalysis or mdtraj for trajectory handling
#33
JohannesKarwou
closed
3 years ago
1
Psf_io
#32
wiederm
closed
3 years ago
0
improved reading of trajs
#31
wiederm
closed
3 years ago
0
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