Alternatives and similar repositories for RTIL-FF:

Users that are interested in RTIL-FF are comparing it to the libraries listed below

• digital-chemistry-laboratory / homebrew-multiwfn
  A homebrew formula for Multiwfn
  ☆15Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆46Updated 3 weeks ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆50Updated 9 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆21Updated 4 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• Iourarum / GOPY
  ☆27Updated 2 years ago
• basf / autoadsorbate
  Chemical intuition for surface science in a package.
  ☆25Updated this week
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆61Updated 8 months ago
• JacksonBurns / py2sambvca
  Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
  ☆22Updated 11 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆56Updated 3 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆22Updated 2 weeks ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated last year
• digital-chemistry-laboratory / multiwfn-mac-build
  A build recipe for Multiwfn on MacOS
  ☆30Updated this week
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated 10 months ago
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 4 years ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆86Updated this week
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 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…
  ☆33Updated 6 years ago
• mccg-pas / group-wiki
  ☆14Updated 2 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆31Updated last year
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆45Updated 2 weeks ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆24Updated 3 years ago
• orlandoacevedo / DES
  Deep eutectic solvent force field parameters (OPLS-DES)
  ☆13Updated 2 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated 2 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆36Updated last week
• ZimmermanGroup / ZStruct
  code for ZStruct-2
  ☆14Updated 7 months ago
• dspoel / IR-Spectra
  Code and examples to compute IR spectra from normal mode analysis
  ☆13Updated 2 years ago
• ATB-UQ / umbrella_integration
  Python implementation of the umbrella integration method for potential of mean force (PMF) calculations
  ☆16Updated 6 years ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆18Updated 2 years ago