issues
search
openmm
/
openmm-ml
High level API for using machine learning models in OpenMM simulations
Other
75
stars
25
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Updated version number to 1.2
#83
peastman
closed
3 weeks ago
0
Create 1.2 release
#82
peastman
closed
3 weeks ago
1
Generate Protein - Ligand System
#81
entropybit
opened
1 month ago
5
Add removeCMMotion argument to createSystem
#80
JMorado
closed
1 month ago
1
waterbox translation
#79
wiederm
closed
1 month 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
2 months ago
0
Fix sphinx docs build issue
#74
JMorado
closed
2 months ago
3
Create entry point for potentials
#73
peastman
closed
2 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
4 months ago
3
Failure to remove CMAPTorsionForce from the ML region
#68
JMorado
closed
4 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
Next