Alternatives and similar repositories for vmd_diffusion_coefficient

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

• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated 3 weeks ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆45Updated last week
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆46Updated last month
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆70Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 3 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• tommason14 / modified_polymatic
  ☆16Updated 3 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆77Updated 2 weeks ago
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆58Updated 4 months ago
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆40Updated 5 months ago
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆44Updated 2 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆68Updated this week
• TUHH-TVT / openCOSMO-RS_py
  ☆89Updated 3 weeks ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆105Updated last week
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆32Updated 2 years ago
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆76Updated 5 months ago
• giorginolab / vmd_density_profile
  Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.
  ☆37Updated 2 years ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆94Updated this week
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆70Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆55Updated 2 months ago
• shivupa / QMMM_study_group
  QM/MM Study Group
  ☆15Updated 6 years ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆23Updated 8 months ago
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆23Updated 6 years ago
• Isra3l / ligpargen
  ☆76Updated 11 months ago
• grimme-lab / xtb_docs
  ☆36Updated last week
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆22Updated 3 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆34Updated 2 years ago