Porting Computational Chemistry, Molecular Dynamics, and Chemoinformatics Softwares to RISC-V Platforms
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Jun 6, 2023
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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.
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New implementation of TS-PPTIS working with Gromacs 5.X and Plumed 2.X
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Sep 4, 2018 - Python
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Mar 27, 2018 - Python
GPUDirect Async implementation of CoMD-CUDA
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Mar 21, 2018 - C
Simulation of molecular dynamics of AB+C type reactions.
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Apr 10, 2017 - Fortran
Simulated scattering patterns
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Apr 9, 2018 - Jupyter Notebook
A Python package for common-nearest-neighbours clustering
markov-model clustering scikit-learn molecular-dynamics density-based-clustering common-nearest-neighbours
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Nov 24, 2022 - Cython
A library for modular HOOMD-Blue workflows
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Jun 11, 2021 - Python
Ridge-regression Atomistic Force Fields in PYthon
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Aug 24, 2021 - Python
A collection of tutorials for running MD simulations using GROMACS.
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Apr 15, 2021 - Shell
Guia de programas e ferramentas de bioinformática e química computacional
python linux machine-learning bioinformatics molecular-dynamics biopython genbank pymol shell-script drug-design ncbi-blast molecular-modeling pdb-database alignment-algorithm
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Apr 28, 2022
Perform molecular dynamics experiments (MD) with NAMD on colab
bioinformatics simulation pdb dynamics minimization molecular-dynamics protein charmm namd isoforms md moleculardynamics biotechnology mutants dynamicssimulation groomacs equilibration
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Aug 20, 2022 - Jupyter Notebook
An attempt to fit ab-initio materials database (e.g. Materials Project) results to FitSNAP potential.
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Feb 1, 2023 - Python
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Apr 28, 2023 - Jupyter Notebook
Simulation of molecular dynamics for the argon gas.
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Oct 25, 2022 - C++
Small utilities to deal with normal modes in molecular physics
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Jul 25, 2024 - Julia
Here are my homeworks for the course Computer Simulations in Physics (2023 Spring)
python rust golang cpp fortran julia molecular-dynamics statistical-mechanics ising-model physics-simulation percolation-theory
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Jan 26, 2024 - Jupyter Notebook
A python package for simulating sampling behaviors of enhanced sampling simulations
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Mar 7, 2024 - Python
Notes of Computational Materials Science: From Algorithm principle to Code Implementation
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May 29, 2024 - Jupyter Notebook
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