Alternatives and similar repositories for ligpargen:

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

• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆56Updated 5 months ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆72Updated last year
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆32Updated 6 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆16Updated 8 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆58Updated 6 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 6 months ago
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆35Updated last month
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆20Updated last year
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆43Updated 4 years ago
• kolmank / interfaceff2gro
  A python script to prepare GROMACS input files using INTERFACE forcefield
  ☆23Updated 2 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆32Updated 7 months ago
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆40Updated 2 years ago
• JacksonBurns / py2sambvca
  Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
  ☆21Updated 9 months ago
• harmsm / md-analysis-tools
  scripts for analyzing molecular dynamics trajectories using VMD
  ☆37Updated 9 years ago
• paduagroup / clandp
  Force field for ionic liquids
  ☆61Updated 6 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆50Updated 3 months ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆64Updated 3 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆95Updated 7 months ago
• bioexcel / gromacs-2022-cp2k-tutorial
  Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
  ☆33Updated 3 years ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆55Updated 3 weeks ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆61Updated 2 years ago
• giorginolab / vmd_density_profile
  Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.
  ☆36Updated last year
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA
  ☆44Updated this week
• invemichele / masterclass-22-03
  Repository of the data for PLUMED Masterclass 22.3
  ☆13Updated 7 months ago
• zhaoqy1996 / YARP
  ☆41Updated 2 years ago
• callumjd / AMBER-Umbrella_COM_restraint_tutorial
  Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane
  ☆30Updated last year
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆26Updated 5 years ago
• leelasd / LigParGen-CommandFiles
  Command files needed to install LigParGen locally
  ☆14Updated 7 years ago
• grimme-lab / xtb_docs
  ☆34Updated this week