Alternatives and similar repositories for Molecular-Simulation

Users that are interested in Molecular-Simulation are comparing it to the libraries listed below

• souyakuchan / LLM_DD_Challenge
  Dashboard for LLM Drug Discovery Challenge.
  ☆13Updated 2 years ago
• Kitaolab / PaCS-Toolkit
  PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis
  ☆22Updated last month
• yoshida-lab / MTL_ChiParameter
  Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters
  ☆17Updated last year
• kaityo256 / mdstep
  分子動力学法ステップ・バイ・ステップ
  ☆17Updated 6 years ago
• fjclark / red
  Robust Equilibration Detection
  ☆26Updated last week
• hidt4 / python-compchem-book
  『Pythonで動かしてはじめる量子化学計算』（コロナ社，2024）
  ☆25Updated last year
• maccallumlab / martini_openmm
  ☆62Updated 2 months ago
• bioexcel / gromacs-2022-cp2k-tutorial
  Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
  ☆42Updated 2 weeks ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆74Updated 3 weeks ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆75Updated 2 years ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆48Updated 5 years ago
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆23Updated 11 years ago
• ghorbanimahdi73 / GraphVampNet
  ☆15Updated 3 years ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆72Updated 8 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆82Updated 2 years ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆48Updated last month
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆43Updated last year
• mqcomplab / MDANCE
  MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.
  ☆98Updated 2 weeks ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 3 years ago
• cgmartini / martinize.py
  Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.
  ☆40Updated 3 years ago
• jensengroup / xyz2mol_tm
  xyz2mol for transition metal complexes.
  ☆18Updated 11 months ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆92Updated 6 months ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆105Updated 8 months ago
• Isra3l / ligpargen
  ☆79Updated last year
• JingHuangLab / openmm_deepmd_plugin
  ☆24Updated 7 months ago
• bestlab / force_fields
  Force fields in various formats
  ☆26Updated last year
• cbi-society / cheminfo_tutorial_20241028_pub
  ☆41Updated last year
• rmcgibbo / pyvdwsurface
  Molecular (Van der Waals) surface.
  ☆19Updated 11 years ago
• molecule-generator-collection / ChemTSv2
  Refined and extended version of ChemTS
  ☆120Updated 5 months ago