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cbc-univie
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transformato
Set up relative free energy calculations using a common scaffold
https://cbc-univie.github.io/transformato/
MIT License
22
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Avoid using python=3.12 for the moment
#130
JohannesKarwou
closed
6 months ago
0
Test Langevin Integrator
#129
JohannesKarwou
opened
6 months ago
0
Tackle GPU problem in the analysis script
#128
JohannesKarwou
closed
6 months ago
0
functioning psf files
#127
JohannesKarwou
closed
6 months ago
0
handling of drude force field
#126
loeflerm
closed
6 months ago
0
Hydrogen Mass Repartitioning
#125
JohannesKarwou
opened
9 months ago
0
reading in the two structures
#124
JohannesKarwou
closed
9 months ago
0
Another Cleanup
#123
JohannesKarwou
closed
10 months ago
0
Another cleanup
#122
JohannesKarwou
closed
10 months ago
0
Update analysis.py
#121
JohannesKarwou
closed
10 months ago
0
documentation link
#120
florianjoerg
closed
11 months ago
0
update python version
#119
JohannesKarwou
closed
11 months ago
0
Avoid importing tf_routes
#118
JohannesKarwou
closed
11 months ago
1
adapt some packages
#117
JohannesKarwou
closed
11 months ago
1
Amber support
#116
JohannesKarwou
closed
6 months ago
1
Alternate system inputs
#115
ljmartin
opened
1 year ago
1
Any examples/documentation about peptide mutations?
#114
aminsagar
opened
1 year ago
3
brief Test
#113
JohannesKarwou
closed
1 year ago
0
adapting name for checking torison atoms
#112
JohannesKarwou
closed
1 year ago
1
updated parmed
#111
JohannesKarwou
closed
1 year ago
2
new find_mcs function for exclusion of hydrogens
#110
JohannesKarwou
closed
1 year ago
1
update the installing process
#109
JohannesKarwou
closed
1 year ago
2
updating CharmmPsfFile class to a custom designed one
#108
JohannesKarwou
closed
1 year ago
0
updating CharmmPsfFile class to a custom designed one
#107
JohannesKarwou
closed
1 year ago
0
updating CharmmPsfFile class to a custom designe one
#106
JohannesKarwou
closed
1 year ago
0
mutate torsions
#105
JohannesKarwou
closed
1 year ago
1
No multiple restraints on atom & switch to single topology for restraint generation
#104
agrass15268
closed
1 year ago
1
Excluding hydrogens for common core search
#103
JohannesKarwou
closed
1 year ago
0
Possibility of multiple restraints acting on single atom for automatic restraints.
#102
agrass15268
closed
1 year ago
1
Remove irritating name
#101
JohannesKarwou
closed
1 year ago
1
Parameter handling
#100
JohannesKarwou
closed
2 years ago
0
Fixing minor problems with some GH actions
#99
JohannesKarwou
closed
2 years ago
1
Support for neutral point mutation
#98
JohannesKarwou
closed
6 months ago
2
improving parameter handling
#97
JohannesKarwou
closed
6 months ago
1
improving usability
#96
JohannesKarwou
closed
2 years ago
1
save endstate results as pickle
#95
JohannesKarwou
closed
2 years ago
1
improving charmm domdec support
#94
JohannesKarwou
closed
2 years ago
2
create conda package for transformato
#93
JohannesKarwou
closed
2 years ago
1
Include Black formatting in GH
#92
JohannesKarwou
closed
2 years ago
1
Create label.yml
#91
JohannesKarwou
closed
2 years ago
1
integrate ASFE into the main mutation.py file
#90
JohannesKarwou
closed
2 years ago
1
update the handling of lp to the current parmed version
#89
JohannesKarwou
closed
2 years ago
2
integrating endstate corrections into TF
#88
JohannesKarwou
closed
2 years ago
1
Merging dev_doc into main
#87
JohannesKarwou
closed
2 years ago
2
pin version of pymbar
#86
JohannesKarwou
closed
2 years ago
0
problems with pymbar version 4
#85
JohannesKarwou
closed
2 years ago
1
Update .gitattributes
#84
JohannesKarwou
closed
2 years ago
0
Update .gitattributes
#83
JohannesKarwou
closed
2 years ago
0
Create warning for overlap
#82
JohannesKarwou
closed
2 years ago
1
read in str files
#81
JohannesKarwou
closed
2 years ago
1
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