plumed
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Development version of plumed 2
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Mar 17, 2025 - C++
Using supervised machine learning to build collective variables for accelerated sampling
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Jun 26, 2018 - Jupyter Notebook
Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desmond.
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Jun 17, 2024 - Python
Using neural networks for enhanced sampling in computational biophysics
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Aug 17, 2017 - Jupyter Notebook
Fast estimation of ion-pairing for screening electrolytes
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Aug 23, 2022 - Shell
Permutationally invariant networks for enhanced sampling (PINES)
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Aug 25, 2023 - C++
Additional plumed plugins
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Aug 30, 2019 - C++
Run metadynamics simulations and analyse free energy surfaces
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May 12, 2022 - Python
A package that allows you to read COLVAR output from Plumed and access data
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Dec 5, 2022 - Python
PLUMED-patched GROMACS molecular dynamics simulations repository used for my anti-scaling research project in the Wang Group.
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May 13, 2024 - Shell
Simulate interactions between two fully-charged PAA chains with varying amounts of CaCl2 added
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Dec 12, 2023 - Shell
A small tutorial for using plumed benchmark
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Oct 29, 2024 - Jupyter Notebook
Gaussian + LAMMPS + ASE implementation to perform optimization, NEB and metadynamics calculations
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Jan 26, 2025 - Python
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