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openmm
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openmm-ml
High level API for using machine learning models in OpenMM simulations
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Updated version number to 1.2
#83
peastman
closed
1 month ago
0
Create 1.2 release
#82
peastman
closed
1 month ago
1
Generate Protein - Ligand System
#81
entropybit
opened
1 month ago
5
Add removeCMMotion argument to createSystem
#80
JMorado
closed
2 months ago
1
waterbox translation
#79
wiederm
closed
2 months ago
5
Fixed error in periodic boundary conditions when using TorchANI
#78
peastman
closed
2 months ago
0
PBC and torchani/openMM
#77
wiederm
closed
2 months ago
11
Accessing the force as an attribute in a MLPotentialImpl
#76
annamherz
closed
2 months ago
4
Created entry point for registering potentials
#75
peastman
closed
3 months ago
0
Fix sphinx docs build issue
#74
JMorado
closed
3 months ago
3
Create entry point for potentials
#73
peastman
closed
3 months ago
0
Documentation fixes and README.md update for MACE
#72
JMorado
closed
4 months ago
1
Remove file saving in ANIPotentialImp
#71
JMorado
closed
4 months ago
1
Add documentation link to README.md
#70
RaulPPelaez
closed
4 months ago
1
Included CMAPTorsionForce removal from ML Region
#69
JMorado
closed
5 months ago
3
Failure to remove CMAPTorsionForce from the ML region
#68
JMorado
closed
5 months ago
1
Failure to import openmmtorch
#67
rafwiewiora
closed
5 months ago
6
Challenges with Hybrid OpenMM-ML Simulation: Unable to Parametrize Ligand with Force Field
#66
raurauraul
closed
3 months ago
2
Add Documentation
#65
sef43
closed
4 months ago
16
Support AIMNet2
#64
peastman
opened
8 months ago
4
Interface to AIMNet2
#63
peastman
opened
8 months ago
5
Simulation performance steadily declines
#62
wiederm
closed
8 months ago
11
Add MACE model support
#61
sef43
closed
4 months ago
9
Add support for NequIP models
#60
sef43
opened
9 months ago
22
Particle position is NaNs with hybrid system
#59
JSLJ23
closed
9 months ago
18
Updated version number to 1.1
#58
peastman
closed
10 months ago
0
OpenMM-ML 1.1
#57
raimis
closed
10 months ago
4
Fixed indexing error creating mixed system
#56
peastman
closed
10 months ago
0
Question about removing non bonded forces for ML potential substituion
#55
JSLJ23
closed
10 months ago
4
Installing openmm-ml does not install nnpops
#54
jchodera
opened
1 year ago
3
use pbc for internalNonbonded force
#53
JohannesKarwou
opened
1 year ago
1
createMixedSystem() for switching a whole waterbox
#52
JohannesKarwou
opened
1 year ago
5
Added modelIndex option
#51
peastman
closed
1 year ago
0
NaNs when using torchani
#50
peastman
opened
1 year ago
11
Added installation instructions to README
#49
peastman
closed
1 year ago
0
Feature request: Interface with NEQUIP
#48
asedova
opened
1 year ago
3
Add install instructions
#47
mikemhenry
opened
1 year ago
1
Add installation instructions to README
#46
jchodera
opened
1 year ago
1
Errors while installing OpenMM 8.0
#45
saratk1
closed
1 year ago
3
adding the torchani `EnergyShifter` to subtract the self energies of molecules
#44
dominicrufa
closed
3 months ago
2
Particle coordinate is NaN
#43
kexul
closed
1 year ago
1
How to properly set up Periodic Box?
#42
kexul
closed
1 year ago
2
Fixed error in test case
#41
peastman
closed
1 year ago
0
add CI
#40
mikemhenry
opened
1 year ago
4
failed to equip `nnpops` with error
#39
JSLJ23
closed
10 months ago
5
Error with addExclusion()
#38
JohannesKarwou
opened
1 year ago
4
How do we select whether we want to use entire ANI ensemble or just one model?
#37
jchodera
closed
1 year ago
5
`createMixedSystem` can yield unstable dynamics due to CVForce's `mmForce1` (HarmonicBondForce)
#36
dominicrufa
closed
1 year ago
53
support `nnpops` with expanded tests
#35
dominicrufa
closed
2 years ago
4
createSystem() sets periodic box vectors from topology
#34
peastman
closed
2 years ago
0
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