liyuanhe211 / Chemical_Kinetics_Calculator

Related projects ⓘ

Alternatives and complementary repositories for Chemical_Kinetics_Calculator

• Isra3l / ligpargen
  ☆59Updated this week
• JacksonBurns / py2sambvca
  Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
  ☆20Updated 6 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
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆46Updated 2 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆51Updated 3 months ago
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 4 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆15Updated 5 months ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆16Updated 2 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆32Updated 4 months ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆26Updated 4 years ago
• kolmank / interfaceff2gro
  A python script to prepare GROMACS input files using INTERFACE forcefield
  ☆19Updated 2 years ago
• grimme-lab / xtb_docs
  ☆35Updated this week
• zhaoqy1996 / YARP
  ☆36Updated 2 years ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆50Updated 2 weeks ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆66Updated this week
• giorginolab / vmd_density_profile
  Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.
  ☆35Updated last year
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆53Updated last year
• TUHH-TVT / openCOSMO-RS_py
  ☆55Updated 2 weeks ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆54Updated 3 months ago
• paduagroup / clandp
  Force field for ionic liquids
  ☆55Updated 3 months ago
• mtap-research / PACMAN-charge
  ☆15Updated last month
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆15Updated last week
• yuxiangwang321 / DensityCalculator
  A TCL code for the calculation of mass/number density of a system.
  ☆16Updated 5 months ago
• mssm-labmmol / pypolybuilder
  ☆26Updated 2 years ago
• mccg-pas / group-wiki
  ☆14Updated 2 years ago
• Iourarum / GOPY
  ☆24Updated last year
• samuelymei / freeenergy
  ☆35Updated 2 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆24Updated 10 months ago