plumed2

There are 0 repository under plumed2 topic.

• plumed / plumed2

  Development version of plumed 2

  c-plus-plusenhanced-samplingfree-energymolecular-dynamicspluginplumedplumed2trajectory-analysis
  Language:C++ 319

• 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++ 5

• 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.

  papsticasvm-classifierpassiveaggressiveclassifierplumed2metadynamicsvariational-autoencoderaspartic-proteasesmolecular-dynamicsplasmepsin
  Language:Jupyter Notebook 4

• ravenswing / mdsaps

  Molecular Dynamics - Simulation Analysis and Preparation Suite

  amberbiophysicsgromacsmdanalysismolecular-dynamicspython3pythonsciencemdtrajmetadynamicsplumed2
  Language:Python 2

• zwpku / torchann-plumed

  Torch artificial neural network function for plumed2

  molecular-dynamicsplumed2pytorch
  Language:C++ 2

• ravenswing / phd_tools

  Auxiliary tools and scripts initially made for my PhD projects.

  bashbiophysicsjupyter-notebookmdanalysismdtrajmolecular-dynamicspythonsciencehpcslurmmetadynamicsplumed2
  Language:Jupyter Notebook 1

• Iximiel / PlumedFlagship_parallelism

  Short and simple introduction to developing parallel CVs in plumed2

  parallelismplumed2plumed-school
  Language:C++