polyluxus / tools-for-g16.bash

Related projects ⓘ

Alternatives and complementary repositories for tools-for-g16.bash

• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 2 years ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆68Updated 11 months ago
• radi0sus / xyz2tab
  Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
  ☆33Updated 8 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆51Updated 2 months ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆38Updated 5 months ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆61Updated 2 weeks ago
• paduagroup / clandp
  Force field for ionic liquids
  ☆55Updated 3 months ago
• ulissigroup / vasp-interactive
  ☆62Updated last year
• grimme-lab / xtb_docs
  ☆35Updated this week
• tobacco-mofs / tobacco_3.0
  ☆48Updated 3 years ago
• jcerezochem / fcc_tools
  Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)
  ☆11Updated this week
• polyluxus / tools-for-g09.bash
  Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.
  ☆14Updated 5 years ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆52Updated last year
• patonlab / Kinisot
  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
  ☆20Updated 10 months ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆65Updated 2 months ago
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆43Updated 2 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆29Updated last year
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆18Updated 7 years ago
• avishart / CP2K_Editor
  CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…
  ☆51Updated 5 years ago
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆39Updated 2 years ago
• dadaoqiuzhi / RMD_Digging
  RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…
  ☆35Updated 3 weeks ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆78Updated this week
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆20Updated last year
• 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 this week
• zhangylch / REANN
  ☆54Updated 6 months ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆16Updated 2 years ago
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆58Updated last week
• giorginolab / vmd_density_profile
  Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.
  ☆35Updated last year
• cp2k / cp2k-input-tools
  Fully validating pure-python CP2K input file tools including preprocessing capabilities
  ☆47Updated this week
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 2 years ago