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
Dynamics failing for pure ML system
#33
wiederm
closed
2 years ago
5
`TorchForce` inside `CustomCVForce` fails with `nnpops` implementation
#32
dominicrufa
closed
1 year ago
16
`setVelocitiesToTemperature` throws `GIL` error
#31
dominicrufa
closed
2 years ago
3
Models requiring more information
#30
peastman
opened
2 years ago
2
First version of README
#29
peastman
closed
2 years ago
0
Register species and pbc as parameters
#28
peastman
closed
2 years ago
0
TestMLPotential.py fails
#27
wiederm
closed
2 years ago
21
Make conda-forge package
#26
mikemhenry
closed
1 year ago
27
`TestMLPotential.py` fails with `nnpops` implementation
#25
dominicrufa
closed
1 year ago
68
Allow interpolating between ML and MM potentials
#24
peastman
closed
2 years ago
1
Errors with ANI
#23
peastman
opened
2 years ago
14
calling `CustomCVForce_getCollectiveVariableValues(self, context)` throws a `GIL` error when collective variable is a `TorchForce`
#22
dominicrufa
closed
2 years ago
1
Implement NNPOps Optimised ANI
#21
not-matt
closed
1 year ago
16
NNPOps Integration
#20
dominicrufa
closed
1 year ago
28
How is openmm-ml supposed to work with NNPOps
#19
jchodera
opened
2 years ago
1
Atomic Cluster Expansion Force Fields in OpenMM
#18
davkovacs
closed
3 months ago
4
Supported NNP architectures
#17
raimis
opened
2 years ago
0
ML intermolecular interactions between the ML and MM subregions of the system
#16
jeherr
opened
2 years ago
17
Create a README with information on how to use this (or where the docs live)
#15
jchodera
opened
2 years ago
1
Allow use of NNPOps when creating an ANIForce
#14
jchodera
opened
2 years ago
0
Make openmm-ml conda-forge installable
#13
jchodera
opened
2 years ago
0
`createMixedSystem` enhancement for switching between MM and `TorchForce` with `GlobalParameter`s
#12
dominicrufa
closed
3 months ago
18
Issue with StateDataReporter
#11
JMorado
closed
3 years ago
1
is single precision required?
#10
dominicrufa
closed
3 years ago
1
Set up continuous integration for openmm-ml
#9
jchodera
opened
3 years ago
0
Convert inputs to single precision
#8
peastman
closed
3 years ago
0
Pass a list to species_to_tensor()
#7
peastman
closed
3 years ago
0
Error when trying to create mixed system
#6
victorprincipe
opened
3 years ago
0
Problem with running ANI simulations
#5
jeff231li
closed
3 years ago
1
Added option to specify the force group of new Forces
#4
peastman
closed
3 years ago
0
Use the MolSSI cookiecutter to initialize the structure of this repo
#3
jchodera
opened
3 years ago
0
How should we document this repo?
#2
jchodera
opened
3 years ago
3
Initial implementation of MLPotential
#1
peastman
closed
3 years ago
9
Previous