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NMRLipids
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Databank
NMRlipids databank
GNU General Public License v3.0
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Improving mapping files for GM1 and cardiolipin, and creating a mapping file for PIP2
#151
ohsOllila
opened
12 months ago
2
Improved sanity check for mapping file vs. data in AddData.py
#150
ohsOllila
opened
1 year ago
0
Merging createIDs.py to AddData.py
#149
ohsOllila
closed
2 months ago
4
Add SM18 mapping file
#148
ohsOllila
closed
1 year ago
0
Merge development to the main
#147
ohsOllila
closed
1 year ago
0
Add new info file
#146
ohsOllila
closed
1 year ago
0
Create info.yaml for https://github.com/NMRLipids/Databank/issues/142
#145
ohsOllila
closed
1 year ago
0
Merge main to development
#144
ohsOllila
closed
1 year ago
0
200 ns OpenFF Quality Analysis of POPC
#143
PEFrankel
closed
1 year ago
13
Predicting multicomponent membrane properties from the NMRlipids databank (data from different membrane compositions needed)
#142
ohsOllila
closed
4 months ago
5
Organizing and documenting API
#141
ohsOllila
closed
4 months ago
1
Refactored AddData.py script
#140
thraindk
closed
1 year ago
0
Removal of deprecated syntax in Pandas causes an error in AddData.py
#139
PEFrankel
closed
1 year ago
2
adding C30 simulation data
#138
awurl
closed
1 year ago
0
adding first alkane sim
#137
awurl
closed
1 year ago
0
correcting issue#135
#136
batukav
closed
1 year ago
0
File path in https://github.com/NMRLipids/Databank/tree/main/Data/Simulations/f06/1c2f06a9172359ef0e7599536966edff86498b63/1c2f06a9172359ef0e7599536966edff86498b63
#135
ohsOllila
closed
1 year ago
0
update POPC Drude2023 data
#134
batukav
closed
1 year ago
2
POPC + NaCl/CaCl2 with Drude2023 ff
#133
batukav
closed
1 year ago
0
Update POPE order parameters sn-2
#132
tfmFerreira
closed
1 year ago
0
Updated sn-1 POPE order parameters
#131
ohsOllila
closed
1 year ago
0
Added openMM and size check
#130
pbuslaev
closed
1 year ago
0
amoeba yaml files
#129
batukav
closed
1 year ago
0
Organizing and documenting the databank
#128
ohsOllila
closed
4 months ago
22
Fixed bugs in NMRPCA
#127
pbuslaev
closed
1 year ago
0
Added extrapolation mode for time estimation
#126
pbuslaev
closed
1 year ago
1
Lipid names are now taken from lipids+dict.
#125
pbuslaev
closed
1 year ago
1
Added functionality for splitted lipids
#124
pbuslaev
closed
1 year ago
0
Cleaned NMRPCA_timerelax
#123
pbuslaev
closed
1 year ago
2
Adding new Data
#122
larabort
closed
1 year ago
0
Added updated PCA script (might not work!)
#121
BananaOverLord
closed
2 years ago
0
Adding new Data
#120
larabort
closed
2 years ago
0
Added info files, mappings + molecule names
#119
suviheinonen
closed
2 years ago
0
Adding new Data
#118
larabort
closed
2 years ago
0
Updated info and mapping files, added new version of POPE (lipid17) mapping file
#117
suviheinonen
closed
2 years ago
0
Adding new mapping dicts and new data
#116
larabort
closed
2 years ago
0
Adding OpenMM data set
#115
larabort
closed
2 years ago
0
Adding new Data
#114
larabort
closed
2 years ago
0
Adding new Data
#113
larabort
closed
2 years ago
0
Adding DMTAP and DMPC and fixing mistake in info-files
#112
larabort
closed
2 years ago
0
Adding mapping dict POPC OPLS32FF
#111
larabort
closed
2 years ago
0
Fixing problem in united atom dict DOPS
#110
larabort
closed
2 years ago
0
Adding new Data
#109
larabort
closed
2 years ago
0
Adding and changing data
#108
larabort
closed
2 years ago
0
Adding new Data
#107
larabort
closed
2 years ago
0
Fixing mistake in mapping dict POPC gromos-ckp
#106
larabort
closed
2 years ago
0
Adding new dictionaries
#105
larabort
closed
2 years ago
0
Adding new Data
#104
larabort
closed
2 years ago
0
Change to mapping files in yaml format in main branch
#103
ohsOllila
closed
2 years ago
0
Adding new mapping files and united atom dictionaries
#102
larabort
closed
2 years ago
0
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