Issues
- 1
Define per-particle parameters in TorchForce
#150 opened by ChiahsinChu - 0
Windows build?
#149 opened by sef43 - 3
How to create a CompoundThermodynamicState from a torchForce object with global parameter
#147 opened by xiaowei-xie2 - 0
- 7
Multi-GPU support?
#125 opened by jchodera - 10
- 1
Support parameter derivatives
#141 opened by peastman - 3
Compatability with Intel Ponte Vecchio GPUs?
#138 opened by jharrymoore - 2
OpenCL tests failing on build from source
#139 opened by jharrymoore - 9
OpenMMException when using TorchForce
#137 opened by hongshuh - 13
Unit conversion in ForceModule
#135 opened by eva-not - 0
- 6
- 6
Clarification of water box simulation setup
#132 opened by varun-go - 6
Unphysical structures when using TorchForce as NNP
#133 opened by eva-not - 3
Supporting any Torch model (not just TorchScript)
#131 opened by RaulPPelaez - 9
Issue with TorchForce from TorchMD-Net model
#130 opened by eva-not - 1
Support for multivariate collective variable
#129 opened by ShashankSule - 13
OpenMM-Torch 1.4
#124 opened by raimis - 0
Vector/Matrix outcome
#128 opened by jamesdalg - 3
Failure to import openmmtorch
#127 opened by eva-not - 5
- 16
conda install help wanted
#82 opened by davkovacs - 3
Tests on GPU
#93 opened by raimis - 11
OpenMM-Torch 1.3
#121 opened by raimis - 3
Compatibility with AMD GPUs
#111 opened by svandenhaute - 5
Conda build with pre-cxx11 ABI
#102 opened by yaoyic - 7
OpenMM-Torch 1.2
#117 opened by raimis - 5
Is it possible to use openmm-torch to apply force on only several atoms or CVs
#119 opened by JinyinZha - 5
Can't install openmm-torch 1.1 with `mamba`
#118 opened by yanze039 - 10
Example Alanine dipeptide system explodes
#115 opened by JSLJ23 - 11
New release (v1.1)
#113 opened by RaulPPelaez - 6
'TorchForce' object has no attribute 'setProperty'
#112 opened by yanze039 - 13
PyTorch 2.0 support
#100 opened by sef43 - 4
CUDA out of memory
#99 opened by Yangxinsix - 7
Simulation explodes with 2 TorchForces
#98 opened by jharrymoore - 2
- 6
Simplify the creation of `TorchForce`
#66 opened by raimis - 33
Segmentation fault when creating simulation context with simple TorchForce force
#88 opened by FranklinHu1 - 4
Error compiling Tests from source in Linux
#92 opened by RaulPPelaez - 2
Stress support
#91 opened by davkovacs - 7
- 5
Second step fails
#84 opened by moradza - 11
Segmentation fault upon creating the Context when adding both RMSD biased force and Torch Force
#87 opened by JustinAiras - 2
conda-installed `openmm-torch` is not compatible with nightly `omnia-dev` `openmm` conda installation
#69 opened by dominicrufa - 2
- 6
`make test` fails for multiple tests
#75 opened by wiederm - 1
Problems on Macs
#67 opened by peastman - 6
OpenMM-Torch 0.6
#71 opened by raimis - 0
Improve the installation instruction from source
#64 opened by raimis