openmm/openmm-torch

Issues

• Multi-GPU support?

  #125 opened a year ago by jchodera
  8

• Position-dependent charge for electrostatistics

  #156 opened 2 months ago by smlee99
  1

• Release v1.5

  #154 opened 3 months ago by RaulPPelaez
  1

• Expose properties from model other than forces and energies?

  #155 opened 2 months ago by orionarcher
  6

• Question about how to use CUDA graph

  #151 opened 3 months ago by xiaowei-xie2
  18

• Define per-particle parameters in TorchForce

  #150 opened 4 months ago by ChiahsinChu
  2

• Windows build?

  #149 opened 5 months ago by sef43
  0

• How to create a CompoundThermodynamicState from a torchForce object with global parameter

  #147 opened 5 months ago by xiaowei-xie2
  3

• Suggestions for CUDA 11 & 12 handling in Conda environment file

  #146 opened 6 months ago by jakirkham
  0

• How to use global parameter and PBC at the same time?

  #140 opened 7 months ago by xiaowei-xie2
  10

• Support parameter derivatives

  #141 opened 7 months ago by peastman
  1

• Compatability with Intel Ponte Vecchio GPUs?

  #138 opened 8 months ago by jharrymoore
  3

• OpenCL tests failing on build from source

  #139 opened 8 months ago by jharrymoore
  2

• OpenMMException when using TorchForce

  #137 opened 9 months ago by hongshuh
  9

• Unit conversion in ForceModule

  #135 opened 9 months ago by eva-not
  13

• s

  #136 opened 9 months ago by rosadche
  0

• OpenMMException when adding TorchForce to the system

  #134 opened 10 months ago by dmighty007
  6

• Clarification of water box simulation setup

  #132 opened 10 months ago by varun-go
  6

• Unphysical structures when using TorchForce as NNP

  #133 opened 10 months ago by eva-not
  6

• Supporting any Torch model (not just TorchScript)

  #131 opened 10 months ago by RaulPPelaez
  3

• Issue with TorchForce from TorchMD-Net model

  #130 opened 10 months ago by eva-not
  9

• Support for multivariate collective variable

  #129 opened 10 months ago by ShashankSule
  1

• OpenMM-Torch 1.4

  #124 opened a year ago by raimis
  13

• Vector/Matrix outcome

  #128 opened a year ago by jamesdalg
  0

• Failure to import openmmtorch

  #127 opened a year ago by eva-not
  3

• conda-forge builds do not install properly on linux without CUDA

  #94 opened 2 years ago by sef43
  5

• conda install help wanted

  #82 opened a year ago by davkovacs
  16

• Tests on GPU

  #93 opened a year ago by raimis
  3

• OpenMM-Torch 1.3

  #121 opened a year ago by raimis
  11

• Compatibility with AMD GPUs

  #111 opened a year ago by svandenhaute
  3

• Conda build with pre-cxx11 ABI

  #102 opened 2 years ago by yaoyic
  5

• OpenMM-Torch 1.2

  #117 opened a year ago by raimis
  7

• Is it possible to use openmm-torch to apply force on only several atoms or CVs

  #119 opened a year ago by JinyinZha
  5

• Can't install openmm-torch 1.1 with `mamba`

  #118 opened a year ago by yanze039
  5

• Example Alanine dipeptide system explodes

  #115 opened a year ago by JSLJ23
  10

• New release (v1.1)

  #113 opened a year ago by RaulPPelaez
  11

• 'TorchForce' object has no attribute 'setProperty'

  #112 opened a year ago by yanze039
  6

• PyTorch 2.0 support

  #100 opened a year ago by sef43
  13

• CUDA out of memory

  #99 opened 2 years ago by Yangxinsix
  4

• Simulation explodes with 2 TorchForces

  #98 opened 2 years ago by jharrymoore
  7

• Segmentation fault when creating simulation context with simple TorchForce force

  #88 opened 2 years ago by FranklinHu1
  33

• Error compiling Tests from source in Linux

  #92 opened 2 years ago by RaulPPelaez
  4

• Stress support

  #91 opened 2 years ago by davkovacs
  2

• can't install from source following the instructions

  #74 opened 3 years ago by wiederm
  7

• Second step fails

  #84 opened 2 years ago by moradza
  5

• Segmentation fault upon creating the Context when adding both RMSD biased force and Torch Force

  #87 opened 2 years ago by JustinAiras
  11

• conda-installed `openmm-torch` is not compatible with nightly `omnia-dev` `openmm` conda installation

  #69 opened 2 years ago by dominicrufa
  2

• Issue with OpenMM-torch installation with NNPOps and TorchANI

  #76 opened 2 years ago by rvkrishnan30
  2

• `make test` fails for multiple tests

  #75 opened 3 years ago by wiederm
  6

• OpenMM-Torch 0.6

  #71 opened 3 years ago by raimis
  6