NMRLipids Databank issues

NMRLipids / Databank

NMRlipids databank

GNU General Public License v3.0

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issues

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Restructuring the repo

#200 batukav opened 3 weeks ago
8
Update IDs after pull request

#199 github-actions[bot] closed 1 month ago
0
Add 6 additional systems for the dehydration paper

#198 comcon1 closed 1 month ago
0
Add sopc saxs rebased

#197 ferdi385 closed 1 month ago
0
Update mappingPOPCsage_smiles.yaml

#196 JHoeflich1 closed 1 month ago
0
Should we provide all trajectories having starting timestep to be zero?

#195 comcon1 opened 2 months ago
12
Incorporation and analysis of monolayer systems

#194 fsuarezleston closed 2 months ago
0
Remove createIDs, update documentation and GUI scripts

#193 fsuarezleston closed 2 months ago
0
Add order parameters for all tail carbons into POPC dehydration experiments

#192 comcon1 closed 2 months ago
0
Update IDs after pull request

#191 github-actions[bot] closed 3 months ago
0
Add DMPC OPLS4 systems (+mapping file)

#190 comcon1 closed 3 months ago
0
Update CheckExperiments.sh

#189 fsuarezleston closed 3 months ago
0
Add test workflows

#188 fsuarezleston closed 3 months ago
0
Improve AddFile.py robustness

#187 comcon1 opened 3 months ago
0
Benchmark systems for membrane simulations

#186 ohsOllila opened 4 months ago
0
Add DMPC, POPC hydration #1 and minor improvements to the codebase

#185 comcon1 closed 4 months ago
0
exp SCH data for SSM/cholesterol (50/50) system T=30 C

#184 tfmFerreira closed 4 months ago
0
GUI compatibility (rebased)

#183 fsuarezleston closed 4 months ago
0
GUI Update compatibility

#182 fsuarezleston closed 4 months ago
1
AddFile can count lipids improperly in MLs for highly dehydrated bilayers

#181 comcon1 opened 5 months ago
0
Remove case sensitive files

#180 comcon1 closed 4 months ago
0
Fix some bugs and add optional entities

#179 fsuarezleston closed 4 months ago
0
Continue applying compact JSON style

#178 comcon1 opened 5 months ago
0
Problem in adding data

#177 ohsOllila closed 4 months ago
3
Get rid of one-line JSONs in OP-quality files

#176 comcon1 closed 5 months ago
2
High PCA equilibration times

#175 PEFrankel closed 4 months ago
6
Adding mapping files and info.yaml files

#174 JHoeflich1 closed 5 months ago
0
Create info.yaml

#173 JHoeflich1 closed 5 months ago
0
exclude Drude particles from the NMRPCA and small cosmetic improvements

#172 batukav closed 5 months ago
0
Changed mappingGb3charmm.yaml

#171 MelbourneFL closed 6 months ago
0
getting PCA equilibration times for the other components

#170 batukav closed 3 months ago
10
Create mapping file for Gb3

#169 MelbourneFL opened 7 months ago
9
Create info.yaml

#168 JHoeflich1 closed 7 months ago
0
StreamlitApp

#167 lolicato opened 9 months ago
0
Add DMPC experiments

#166 comcon1 closed 9 months ago
0
data_to_json.py does not save error to JSON file

#165 comcon1 closed 2 months ago
3
We cannot match experiments on "total lipid concentration" because this number is useful only for a narrow group of experiments

#164 comcon1 closed 5 months ago
7
Improve db search

#163 comcon1 closed 10 months ago
0
Search data mixes the order of experiments in README.yaml and that forces recalculation

#162 comcon1 closed 10 months ago
4
DMPC&POPE in CHARMM36 with reaction-field-zero instead of PME

#161 comcon1 closed 10 months ago
0
OpenFF POPC & POPE Simulations

#160 PEFrankel closed 10 months ago
9
Adding 3 TLCL simulations to the databank

#159 comcon1 closed 11 months ago
0
Some fixes for furhter cardiolipin addition

#158 comcon1 closed 11 months ago
0
Update README.md

#157 ohsOllila closed 11 months ago
0
Tetraoleloyl cardiolipin C36 mapping file

#156 markussmiettinen closed 11 months ago
0
Create info.yaml

#155 RezaTalan closed 11 months ago
0
Create info.yaml

#154 RezaTalan closed 11 months ago
0
CER180 for C36

#153 markussmiettinen closed 11 months ago
0
Charmm36 PI(4,5)P2

#152 markussmiettinen closed 11 months ago
0
Improving mapping files for GM1 and cardiolipin, and creating a mapping file for PIP2

#151 ohsOllila opened 11 months ago
2