channotation / chap

Related projects: ⓘ

• p-j-smith / lipyphilic
  A Python toolkit for the analyis of lipid membrane simulations
  ☆29Updated 3 months ago
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆22Updated 3 years ago
• bowman-lab / enspara
  Modeling molecular ensembles with scalable data structures and parallel computing
  ☆33Updated last week
• npschafer / openawsem
  An implementation of the AWSEM coarse-grained protein folding forcefield in OpenMM
  ☆32Updated last month
• tiwarylab / State-Predictive-Information-Bottleneck
  ☆23Updated last year
• ghorbanimahdi73 / GraphVampNet
  ☆14Updated 2 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆34Updated last year
• openmm / openmm_workshops
  ☆31Updated 2 weeks ago
• wutobias / r2z
  A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…
  ☆12Updated last year
• radakb / pynamd
  Python Tools for NAMD
  ☆19Updated last year
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆39Updated 2 years ago
• LLNL / ddcMD
  A fully GPU-accelerated molecular dynamics program for the Martini force field
  ☆33Updated last year
• craabreu / openmm_rigidbody_plugin
  Rigid Body Dynamics with OpenMM
  ☆11Updated 6 years ago
• ShijiZ / PyRESP
  ☆8Updated 11 months ago
• gpantel / MD_methods-and-analysis
  Repository for MD methods and analysis from submitted or published work
  ☆17Updated last year
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆23Updated 8 months ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆28Updated last year
• cgmartini / martinize.py
  Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.
  ☆30Updated last year
• MDAnalysis / MDAKits
  The MDAnalysis Toolkits Registry
  ☆15Updated this week
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆55Updated 2 months ago
• KMNitesh05 / GROMACS_tutorial
  ☆38Updated last year
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆27Updated 7 months ago
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆75Updated 2 weeks ago
• MobleyLab / Training
  Lab policies, training, style guides, etc.
  ☆35Updated 5 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.
  ☆17Updated 4 years ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆49Updated 4 months ago
• RagnarB83 / chemshell-QMMM-protein-setup
  MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…
  ☆17Updated 3 months ago
• pstansfeld / MemProtMD
  ☆31Updated last month
• CompBiochBiophLab / sbm-openmm
  Python library to run structure based model (SBM) simulations using the OpenMM toolkit
  ☆21Updated 2 years ago
• JingHuangLab / openmm_deepmd_plugin
  ☆18Updated 3 weeks ago