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MDAnalysis
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Analysis of molecular simulations data with Python
Category
Science and medicine
Years
2023
2022
2021
2020
Technologies
python
cython
c
c++
numpy
Topics
computational chemistry
cheminformatics
biophysics
molecular simulation
molecular dynamics
simulation
trajectory analysis
soft matter physics
materials
biochemistry
science
computational-chemistry
high-performance-computing
molecular-simulation
soft-matter-physics
Past Projects
2023
2022
2021
2020
Project 5: Implementation of parallel analysis in MDAnalysis
Egor Marin
The proposal introduces parallel backend based on `dask` for MDAnalysis package. Potentially, it will allow researchers to run analysis of the...
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Code Submission
Add Calculations for Self-Diffusivity and Viscosity
Xu Hong Chen
MDAnalysis provides minimal support for calculating transport properties, measurable values which define the transfer of mass, heat, momentum, or...
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Code Submission
