plumed2

There are 0 repository under plumed2 topic.

• plumed / plumed2

  Development version of plumed 2

  molecular-dynamicspluginc-plus-plusplumedfree-energyplumed2enhanced-samplingtrajectory-analysis
  Language:C++ 447

• molmod / psiflow

  scalable molecular simulation

  coupled-clustercp2kdftenhanced-samplingfree-energy-calculationsgpawmachine-learningmolecular-dynamicsorca-quantum-chemistryplumed2pytorchquantum-chemistrytransfer-learning
  Language:Python 137

• tonigi / plumed2-automatic-gradients

  How to differentiate collective variables in free energy codes: Computer-algebra code generation and automatic differentiation

  gradientsympystan-math-libraryplumed2automatic-differentiation
  Language:C++ 6

• sbhakat / PAP-review-inputs

  How one can use binary classifiers, variational auto-encoder, TICA, PCA, distance and dihedral order parameters as CVs in context of pepsin-like aspartic proteases e.g. BACE1 and plasmepsin-II.

  aspartic-proteasesmetadynamicsmolecular-dynamicspapspassiveaggressiveclassifierplasmepsinplumed2svm-classifierticavariational-autoencoder
  Language:Jupyter Notebook 4

• ravenswing / mdsaps

  Molecular Dynamics - Simulation Analysis and Preparation Suite

  amberbiophysicsgromacsmdanalysismolecular-dynamicspython3pythonsciencemdtrajmetadynamicsplumed2
  Language:Python 3

• ravenswing / phd_tools

  Auxiliary tools and scripts initially made for my PhD projects.

  bashbiophysicshpcjupyter-notebookmdanalysismdtrajmetadynamicsmolecular-dynamicsplumed2pythonscienceslurm
  Language:Jupyter Notebook 1

• zwpku / torchann-plumed

  Torch artificial neural network function for plumed2

  molecular-dynamicsplumed2pytorch
  Language:C++ 1

• ladislav-hovan / bridge-simple

  Fast implementation of the BRIDGE keyword for Plumed 2.

  plumed2
  Language:C++ 0

• ladislav-hovan / general-path

  Implementation of the general PCV as a function for Plumed 2.

  plumed2
  Language:C++ 0

• Iximiel / plumed-bench-pp

  A small collection of function to postprocess plumed benchmark output

  benchmarkingplumberplumed2
  Language:Python

• Iximiel / plumed-school-benchmark

  A small tutorial for using plumed benchmark

  benchmarkingmolecular-dynamics-simulationplumedplumed-schoolplumed2
  Language:Jupyter Notebook

• Iximiel / PlumedFlagship_parallelism

  Short and simple introduction to developing parallel CVs in plumed2

  parallelismplumed2plumed-school
  Language:C++