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openmm
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openmm-torch
OpenMM plugin to define forces with neural networks
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Add new parameters in forward function
#163
CalvinGe
opened
1 week ago
9
Error with installing openmmtorch and torch_scatter/torch_geometric
#162
AdeeshKolluru
opened
1 week ago
1
Changes for PyPI wheels
#161
peastman
closed
2 weeks ago
0
Don't assume SSE is present
#160
peastman
closed
2 weeks ago
0
Simulating large system using TensorNet
#159
kei0822kei
closed
2 weeks ago
2
Add pytorch lib dir to rpath
#158
peastman
closed
2 weeks ago
0
Created HIP platform
#157
peastman
closed
2 weeks ago
0
Position-dependent charge for electrostatistics
#156
smlee99
opened
1 month ago
1
Expose properties from model other than forces and energies?
#155
orionarcher
opened
2 months ago
20
Release v1.5
#154
RaulPPelaez
closed
1 week ago
2
Update Mac build to newer versions
#153
peastman
closed
3 months ago
0
Serialize property values
#152
peastman
closed
3 months ago
1
Question about how to use CUDA graph
#151
xiaowei-xie2
closed
3 months ago
18
Define per-particle parameters in TorchForce
#150
ChiahsinChu
closed
4 months ago
2
Windows build?
#149
sef43
opened
4 months ago
0
Freeze pytorch model
#148
peastman
closed
4 months ago
1
How to create a CompoundThermodynamicState from a torchForce object with global parameter
#147
xiaowei-xie2
opened
5 months ago
3
Suggestions for CUDA 11 & 12 handling in Conda environment file
#146
jakirkham
opened
5 months ago
0
Add energy derivatives to README
#145
RaulPPelaez
closed
3 months ago
2
Attempts at fixing CI
#144
peastman
closed
6 months ago
9
Can compute parameter derivatives
#143
peastman
closed
6 months ago
4
Support parameter derivatives
#142
RaulPPelaez
closed
6 months ago
6
Support parameter derivatives
#141
peastman
opened
6 months ago
1
How to use global parameter and PBC at the same time?
#140
xiaowei-xie2
opened
6 months ago
10
OpenCL tests failing on build from source
#139
jharrymoore
closed
7 months ago
2
Compatability with Intel Ponte Vecchio GPUs?
#138
jharrymoore
closed
7 months ago
3
OpenMMException when using TorchForce
#137
hongshuh
closed
8 months ago
9
s
#136
rosadche
closed
9 months ago
0
Unit conversion in ForceModule
#135
eva-not
closed
9 months ago
13
OpenMMException when adding TorchForce to the system
#134
dmighty007
opened
9 months ago
6
Unphysical structures when using TorchForce as NNP
#133
eva-not
closed
9 months ago
6
Clarification of water box simulation setup
#132
varun-go
opened
9 months ago
6
Supporting any Torch model (not just TorchScript)
#131
RaulPPelaez
opened
10 months ago
3
Issue with TorchForce from TorchMD-Net model
#130
eva-not
closed
10 months ago
9
Support for multivariate collective variable
#129
ShashankSule
opened
10 months ago
1
Vector/Matrix outcome
#128
jamesdalg
closed
10 months ago
0
Failure to import openmmtorch
#127
eva-not
closed
11 months ago
3
Conditionally set C++17 for latest pytorch versions
#126
RaulPPelaez
closed
6 months ago
4
Multi-GPU support?
#125
jchodera
opened
1 year ago
8
OpenMM-Torch 1.4
#124
raimis
closed
10 months ago
13
Use setuptools instead of distutils
#123
peastman
closed
1 year ago
0
Use the same stream as the OpenMM context when replaying a CUDA graph.
#122
RaulPPelaez
closed
1 year ago
4
OpenMM-Torch 1.3
#121
raimis
closed
1 year ago
11
Fix CUDA Graphs for the backward pass
#120
RaulPPelaez
closed
1 year ago
1
Is it possible to use openmm-torch to apply force on only several atoms or CVs
#119
JinyinZha
closed
1 year ago
5
Can't install openmm-torch 1.1 with `mamba`
#118
yanze039
closed
1 year ago
5
OpenMM-Torch 1.2
#117
raimis
closed
1 year ago
7
Clone the module on TorchForceImpl initialization
#116
RaulPPelaez
closed
1 year ago
1
Example Alanine dipeptide system explodes
#115
JSLJ23
closed
1 year ago
10
Fix test file paths
#114
raimis
closed
2 weeks ago
2
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