Alternatives and similar repositories for MDanalysis_Workshop

Users that are interested in MDanalysis_Workshop are comparing it to the libraries listed below

• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆17Updated 2 months ago
• choderalab / kinase-metadynamics
  To run metadynamics simulations using openMM (based on Peter Eastman's script)
  ☆12Updated 6 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆25Updated this week
• rinikerlab / restraintmaker
  Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…
  ☆18Updated 2 years ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated 2 years ago
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆30Updated last year
• kamerlinlab / KIN
  Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…
  ☆17Updated last year
• MDAnalysis / UserGuide
  User Guide for MDAnalysis
  ☆25Updated 3 weeks ago
• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆24Updated 2 years ago
• jhenin / SAFEP_tutorial
  A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD
  ☆12Updated 2 months ago
• RedesignScience / cvpack
  Useful Collective Variables for OpenMM
  ☆13Updated last year
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆24Updated 8 months ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• Multiscale-Modelling-of-Complex-Systems / Native-contacts-determination-from-MD
  We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…
  ☆16Updated 11 months ago
• bioexcel / cp2K_qmmm_tutorials_for_biological_simulations
  Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
  ☆22Updated 5 years ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆23Updated last month
• openmm / openmm_workshops
  ☆35Updated 8 months ago
• otayfuroglu / deepQM
  ☆28Updated 3 weeks ago
• dlukauskis / funnel_maker
  Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
  ☆13Updated last year
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆25Updated last month
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆17Updated 5 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• OpenFreeEnergy / feflow
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
  ☆13Updated last month
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• luigibonati / masterclass-plumed
  ☆11Updated 11 months ago
• KULL-Centre / DEERpredict
  Software for the prediction of DEER and PRE data from conformational ensembles.
  ☆12Updated 3 weeks ago
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆21Updated 10 years ago
• Lemkul-Lab / gmx_tutorials_jpcb
  Input files for GROMACS tutorials written for the Journal of Physical Chemistry B
  ☆19Updated 10 months ago