Ianiusha / Uselfuls_Scripts

Related projects ⓘ

Alternatives and complementary repositories for Uselfuls_Scripts

• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆53Updated last year
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆51Updated 3 months ago
• grimme-lab / xtb_docs
  ☆35Updated this week
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆61Updated this week
• Isra3l / ligpargen
  ☆59Updated this week
• patonlab / Kinisot
  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
  ☆20Updated 11 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆55Updated 2 weeks ago
• grimme-lab / stda
  stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
  ☆31Updated last year
• selimsami / qforce
  ☆57Updated this week
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 4 months ago
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆22Updated 5 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆36Updated 4 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆57Updated 6 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆61Updated this week
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆31Updated last year
• paduagroup / clandp
  Force field for ionic liquids
  ☆55Updated 3 months ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆45Updated this week
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆16Updated 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…
  ☆69Updated last week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆69Updated 3 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.
  ☆52Updated 8 months ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆69Updated 11 months ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆29Updated last year
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• polyluxus / tools-for-g16.bash
  A collection of tools for the help with Gaussian 16.
  ☆29Updated 4 years 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
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆39Updated 5 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆95Updated 4 months ago
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆45Updated 2 years ago
• leelasd / OPLS-AAM
  Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files
  ☆11Updated 9 years ago