Public development project of the LAMMPS MD software package
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Dec 19, 2024 - C++
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Molecular Dynamics
Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.
Here are 134 public repositories matching this topic...
A deep learning package for many-body potential energy representation and molecular dynamics
nodejs python c deep-learning cpp tensorflow cuda molecular-dynamics pytorch computational-chemistry lammps materials-science paddle ipi rocm ase jax potential-energy deepmd
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Dec 18, 2024 - C++
OpenMM is a toolkit for molecular simulation using high performance GPU code.
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Dec 17, 2024 - C++
Development version of plumed 2
plugin c-plus-plus molecular-dynamics free-energy trajectory-analysis enhanced-sampling plumed plumed2
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Dec 13, 2024 - C++
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
python docker simulation gpu cuda molecular-dynamics singularity monte-carlo-simulation particle-system conda-forge hard-particle hoomd-blue
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Dec 19, 2024 - C++
Powerful, efficient particle trajectory analysis in scientific Python.
python science analysis molecular-dynamics computational-chemistry scientific-computing computational-physics data-analysis monte-carlo-simulation spatial-analysis hacktoberfest particle-system
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Dec 2, 2024 - C++
The ESPResSo package
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Dec 17, 2024 - C++
Collective variables library for molecular simulation and analysis programs
simulation molecular-dynamics vmd lammps namd free-energy gromacs enhanced-sampling collective-variables tinkerhp
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Dec 18, 2024 - C++
p4vasp, the VASP Visualization Tool
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May 21, 2022 - C++
LOOS: a lightweight object-oriented structure analysis library
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Nov 7, 2024 - C++
Enables computations over a set of particles in N-dimensional space
molecular-dynamics particles smoothed-particle-hydrodynamics radial-basis-function meshless neighbour-search hierarchical-matrices fast-multipole-method
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May 19, 2019 - C++
High-performance operations for neural network potentials
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Jul 10, 2024 - C++
Monte Carlo and Molecular Dynamics Simulation Package
crystal chemistry atomic pdb physics monte-carlo molecular-dynamics molecular-simulation molecular-dynamics-simulation monte-carlo-simulation crystal-structure physics-simulation molecules monte-carlo-simulations gas-model gas-dynamics xyz periodicity polarization nvt
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Jul 20, 2024 - C++
A solar system simulator with Verlet, using OpenGL for displaying.
opengl lightning simulation shaders xml physics planet molecular-dynamics moon computational-physics molecular-dynamics-simulation solar gravitation glm physics-simulation solarsystem mfc shadow 3d 3d-graphics
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Jun 22, 2024 - C++
Python library written in C++ for calculation of local atomic structural environment
molecular-dynamics lammps solid-state-physics nucleation order-parameters steinhardt bond-order-parameters steinhardt-bond-order-parameters
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Sep 4, 2024 - C++
Real time molecular dynamics in the browser using LAMMPS
visualization webgl molecular-dynamics webassembly molecular-simulation molecular-dynamics-simulation lammps atomistic-simulations
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Dec 16, 2024 - C++
Tinker9: Next Generation of Tinker with GPU Support
molecular-dynamics gpu-computing force-fields molecular-mechanics molecular-modeling biomolecular-simulation
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Nov 9, 2023 - C++
The source of the votca-csg and xtp packages
molecular-dynamics coarse-grained-molecular-dynamics gromacs multiscale-simulation coarse-graining votca gw-bse excited-states charge-transport
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Oct 17, 2024 - C++
MiniMD Molecular Dynamics Mini-App
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Aug 1, 2024 - C++
Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
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Feb 16, 2024 - C++
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