ydsumith / Molecular-Dynamics

Related projects ⓘ

Alternatives and complementary repositories for Molecular-Dynamics

• mssm-labmmol / pypolybuilder
  ☆26Updated 2 years ago
• leelasd / OPLS-AAM
  Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files
  ☆11Updated 9 years ago
• weiHelloWorld / accelerated_sampling_with_autoencoder
  Accelerated sampling framework with autoencoder-based method
  ☆24Updated 5 years ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆31Updated 3 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆33Updated 2 months ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆31Updated 6 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆25Updated 7 months ago
• masrul / GenTopo
  Gromacs topology template generator
  ☆14Updated 3 years ago
• MobleyLab / benchmarkff
  Compare optimized geometries and energies from various force fields with respect to a QM reference.
  ☆13Updated 3 years ago
• qcscine / swoose
  ☆12Updated 2 months ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆29Updated last year
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆16Updated 4 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• jhenin / qwrap
  Fast PBC wrapping and unwrapping for VMD
  ☆23Updated last week
• bio-phys / cnt-martini
  Generates Martini models for open carbon nanotubes to use with Gromacs.
  ☆13Updated 2 years 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.
  ☆19Updated 5 years ago
• selimsami / qforce
  ☆57Updated last week
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆18Updated 4 years ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆17Updated this week
• gpantel / MD_methods-and-analysis
  Repository for MD methods and analysis from submitted or published work
  ☆17Updated last year
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆29Updated last year
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆31Updated 7 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆43Updated last week
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆36Updated last week
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆81Updated 2 weeks ago
• m3g / Packmol.jl
  The future of Packmol
  ☆23Updated 3 weeks ago
• apallath / WHAM
  Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…
  ☆14Updated 4 months ago
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆27Updated 9 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 2 months ago
• kolmank / interfaceff2gro
  A python script to prepare GROMACS input files using INTERFACE forcefield
  ☆19Updated 2 years ago
• MDAnalysis / WorkshopHackathon2018
  Materials, issues and things for the 2018 Workshop and Hackathon
  ☆14Updated 4 years ago