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openmm
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openmm-cookbook
The OpenMM Cookbook and Tutorials
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Multiple GPUs
#40
gitkol
closed
3 months ago
1
Parametrization of non-standard residues
#39
egallicc
closed
2 months ago
0
New release v0.4
#38
sef43
opened
5 months ago
0
Turn off PR gh-actions deployment?
#37
sef43
opened
6 months ago
1
Colab notebooks currently broken from upstream dependency
#36
sef43
opened
6 months ago
0
fix gh-pages old builds and remove symlink
#35
sef43
closed
6 months ago
1
MinimizationReporter example
#34
sef43
closed
5 months ago
5
Add protein-ligand complex tutorial
#33
sef43
opened
9 months ago
0
Run a REST simulation and write a trajectory file
#32
gitkol
opened
11 months ago
4
CG polymer tutorial
#31
sef43
closed
11 months ago
4
Add cutoff to custom_force in alchemical free energy tutorial
#30
sef43
closed
11 months ago
1
CI failing
#29
sef43
closed
12 months ago
4
Alchemical free energy tutorial recently stopped working
#28
JJHuse
closed
11 months ago
6
remove large output
#27
sef43
closed
1 year ago
0
Cookbook entry on computing interaction energies
#26
peastman
closed
1 year ago
16
Add CI test for building the website with sphinx
#25
sef43
closed
1 year ago
0
add umbrella sampling tutorial
#24
sef43
closed
1 year ago
13
Adding ML examples
#23
sef43
opened
1 year ago
1
Use OpenMM to Verify Your MM Functional Form Implementation.ipynb
#22
yuanqing-wang
opened
1 year ago
6
Add Enhanced sampling simulation cookbooks
#21
sukritsingh
opened
1 year ago
13
minor formatting changes
#20
sef43
closed
1 year ago
4
Add a noteboook for enhanced sampling tutorials
#19
sukritsingh
closed
1 year ago
5
Not only querying, but also modifying system parameters
#18
yuanqing-wang
closed
1 year ago
14
Add tutorial for running REST
#17
zhang-ivy
closed
1 year ago
6
Add tutorials
#16
sef43
closed
1 year ago
11
fix colab linking
#15
sef43
closed
1 year ago
4
Next steps for the OpenMM Cookbook and Tutorials
#14
jchodera
opened
1 year ago
12
Adding tutorials to cookbook
#13
sef43
closed
1 year ago
7
Coordinating OpenMM 8 tutorials
#12
jchodera
opened
1 year ago
15
Tutorial: Get energy component breakdown
#11
yuanqing-wang
closed
1 year ago
1
Created entry on adding hydrogens to nonstandard molecules
#10
peastman
closed
2 years ago
1
Units for "Restraining Atom Positions"
#9
tonigi
opened
2 years ago
0
Fixing side chains only
#8
MonZop
opened
2 years ago
0
Suggested examples for the cookbook
#7
DSKC44
opened
2 years ago
0
Add example illustrating use of collective variables
#6
jchodera
opened
2 years ago
1
Add example showing how to add restraints
#5
jchodera
opened
2 years ago
3
Added entry on saving to XML
#4
peastman
closed
2 years ago
1
Minor cleanup
#3
peastman
closed
2 years ago
1
Minor cleanup
#2
peastman
closed
2 years ago
1
Changes needed for handover to openmm org
#1
Yoshanuikabundi
closed
2 years ago
1