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gromacs
gromacs PublicForked from gromacs/gromacs
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
C++
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openpathsampling
openpathsampling PublicForked from openpathsampling/openpathsampling
An open source Python framework for transition interface and path sampling calculations.
Python
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CSpred
CSpred PublicForked from THGLab/CSpred
UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine learning module that makes predictions from features extracted f…
Jupyter Notebook
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jax-md
jax-md PublicForked from jax-md/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
Jupyter Notebook
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jax
jax PublicForked from google/jax
Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more
Python
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