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ricalessandri
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Martini3-small-molecules
Martini 3 small-molecule database
https://doi.org/10.1002/adts.202100391
Apache License 2.0
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Tutorial is moved to MFFI website - remove it from this repo?
#59
ricalessandri
opened
1 month ago
0
Fix link 2021 talk (now using aws hosting w/ new MFFI website)
#57
ricalessandri
closed
3 months ago
0
Add Bartender-generated models
#53
ricalessandri
opened
5 months ago
0
Add pyrene model
#49
ricalessandri
opened
7 months ago
0
Pyrene model missing
#48
Lp0lp
opened
7 months ago
2
Questions about the dihedral parameter in the Martini3 force field top file.
#46
yuqingxiong96
closed
6 months ago
1
Updating the tutorial
#41
ricalessandri
opened
9 months ago
0
Add LIBRARY.md
#39
ricalessandri
closed
9 months ago
0
How to determine the exclusion of N-DMBI？
#37
yuqingxiong96
closed
11 months ago
1
How to set the mass to 0?
#36
yuqingxiong96
closed
11 months ago
1
Add PMFs from https://doi.org/10.1002/adts.202100391
#35
ricalessandri
opened
1 year ago
0
On the mapping of the adenosine molecule
#33
yuqingxiong96
closed
1 year ago
1
Expand building_block_table.pdf
#32
ricalessandri
closed
1 year ago
0
Adding a collection with the ligands of Souza et al., Nat. Commun. 2020
#30
ricalessandri
opened
1 year ago
0
On the mass of benzene
#28
dspoel
closed
1 year ago
3
itp file is not self-sufficient.
#27
dspoel
opened
1 year ago
2
On the mapping of the N-DMBI molecule
#26
Clare-xiong
closed
1 year ago
1
How to get the correct virtual site3?
#23
Clare-xiong
closed
1 year ago
2
Clarifications on mappings (TC5 beads in aromatic rings)
#21
bo-pang
closed
1 year ago
4
Generate Enap_blank.itp
#20
shafayetrahat
closed
1 year ago
1
Add TEMPO and TMA models to the SM3 library
#19
ricalessandri
opened
2 years ago
0
Model version numbering + removal of versioning for collections
#18
ricalessandri
opened
2 years ago
1
Add a LIBRARY.md
#15
ricalessandri
closed
9 months ago
1
Add TEMPO M3 model to the small molecule library [arXiv:2209.02072]
#14
ricalessandri
opened
2 years ago
0
How to contribute a new molecule?
#13
ricalessandri
opened
2 years ago
1
Self-assemble of molecules
#12
junzhoux
closed
2 years ago
5
Piperidine model improvements
#11
ricalessandri
opened
2 years ago
0
Add slides of SM3 talk to main readme
#10
ricalessandri
closed
2 years ago
1
Methyl-benzoate bonding
#9
vaidyanathanms
closed
1 year ago
6
Minor fixes to mapping/index files
#8
ricalessandri
closed
2 years ago
1
examples for the charged small molecule
#7
athar91
opened
2 years ago
1
Make release corresponding to Adv. Theory Simul. paper?
#6
ricalessandri
closed
2 years ago
2
Considering hydrogens when atoms are shared.
#5
ricalessandri
opened
2 years ago
0
Inaccurate statements in the tutorial
#4
ricalessandri
opened
2 years ago
1
Add new examples to building block Table
#3
ricalessandri
opened
3 years ago
0
Add FAQ?
#2
ricalessandri
opened
3 years ago
2
Small unimportant typos which however should be fixed
#1
ricalessandri
closed
3 years ago
1