Alternatives and similar repositories for RESP2

Users that are interested in RESP2 are comparing it to the libraries listed below

• tiwarylab / SGOOP
  Spectral Gap Optimization of Parameters
  ☆18Updated 5 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last month
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 2 weeks ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 3 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 11 months ago
• RowleyGroup / NNP-MM
  Scripts to interface TorchANI NNP with NAMD
  ☆32Updated 2 years ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 3 years ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆91Updated last week
• Isra3l / ligpargen
  ☆74Updated 10 months ago
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆15Updated last week
• samuelymei / freeenergy
  ☆41Updated last month
• uiocompcat / tmQM
  tmQM dataset files
  ☆55Updated 7 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆48Updated 8 months ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆39Updated 2 years ago
• duartegroup / metallicious
  ☆17Updated last year
• icomse / 3rd_workshop_advanced_sampling
  Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
  ☆42Updated 2 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 3 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated 2 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆40Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 2 months ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• Edinburgh-Chemistry-Teaching / ML-for-Chemistry
  ☆12Updated 2 years ago
• fjclark / red
  Robust Equilibration Detection
  ☆26Updated last month
• openforcefield / openforcefield-forcebalance
  Optimization of OpenFF parameters using ForceBalance and QCArchive
  ☆12Updated 4 years ago
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 5 years ago