mdpoleto

mdpoleto's Stars

• pablo-arantes/making-it-rain

  Cloud-based molecular simulations for everyone

  Language:Rich Text Format381104

• cdsgroup/resp

  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4

  Language:Python268

• molmod/openmm-tutorial-msbs

  OpenMM tutorial for the MSBS course

  Language:Jupyter Notebook14246

• bunzela/FieldTools

  Language:Python31

• fmaschietto/mdigest

  Language:Python2810

• westpa/westpa

  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

  Language:Python19255

• MiaoLab20/gamd-openmm

  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost potential to smooth the potential energy surface and reduce system energy barriers. http://miao.compbio.ku.edu/GaMD/

  Language:Python6620

• jgehrcke/github-repo-stats

  GitHub Action for advanced repository traffic analysis and reporting

  Language:Python30241

• MDAnalysis/mdanalysis

  MDAnalysis is a Python library to analyze molecular dynamics simulations.

  Language:Python1.3k646

• openmm/openmm

  OpenMM is a toolkit for molecular simulation using high performance GPU code.

  Language:C++1.5k515

• arielf/scripts

  various useful scripts I use on a daily basis

  Language:Perl62

• sbcblab/confid

  ConfID: an analytical method for conformational characterization of small molecules using molecular dynamics trajectories

  Language:Python85