OpenMM (@openmm)
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openmm

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  • Stars
    star
    2,801
  • Global Org. Rank 7,367 (Top 3 %)
  • Registered about 5 years ago
  • Most used languages
    C++
         40.0 %
    Python
         30.0 %
    Jupyter Notebook
         10.0 %
    Shell
         10.0 %
    Vue     5.0 %
    HTML
         5.0 %

Top repositories

1

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.
C++
1,471
star
2

pdbfixer

PDBFixer fixes problems in PDB files
Python
440
star
3

openmmforcefields

CHARMM and AMBER forcefields for OpenMM (with small molecule support)
Python
249
star
4

openmm-torch

OpenMM plugin to define forces with neural networks
C++
179
star
5

spice-dataset

A collection of QM data for training potential functions
Python
146
star
6

NNPOps

High-performance operations for neural network potentials
C++
81
star
7

openmm-ml

High level API for using machine learning models in OpenMM simulations
Python
76
star
8

openmm-plumed

OpenMM plugin to interface with PLUMED
C++
55
star
9

openmm-setup

An application for configuring and running simulations with OpenMM
HTML
51
star
10

openmm-cookbook

The OpenMM Cookbook and Tutorials
Jupyter Notebook
37
star
11

openmm-tensorflow

OpenMM plugin to define forces with neural networks
C++
30
star
12

openmmexampleplugin

An example of how to write a plugin for OpenMM
C++
27
star
13

openmm_workshops

Jupyter Notebook
25
star
14

spice-models

Models trained on the SPICE dataset
Python
10
star
15

openmm-xtb

OpenMM plugin to interface with XTB
C++
8
star
16

openmm-tensorrt

OpenMM plugin to define forces with a TensorRT graph
C++
6
star
17

nutmeg

The Nutmeg machine learning models
Python
5
star
18

openmm-org

Content of https://openmm.org
Vue
4
star
19

openmm-wheels

Shell
2
star
20

openmm-feedstock

Smithy feedstock to run packaging experiments with conda & openmm. For released builds, check the feedstock on Conda Forge: https://github.com/conda-forge/openmm-feedstock
Shell
1
star