Alternatives and similar repositories for spice-models:

Users that are interested in spice-models are comparing it to the libraries listed below

• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last year
• rinikerlab / restraintmaker
  Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…
  ☆18Updated 2 years ago
• Xundrug / MolTaut
  MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
  ☆17Updated 2 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 9 months ago
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆11Updated 2 months ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 4 months ago
• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆23Updated 2 years ago
• ParImmune / SINAPs
  ☆18Updated 3 years ago
• martimunicoy / peleffy
  The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
  ☆12Updated last month
• Acellera / quantumbind_rbfe
  Input files and binding free energy values from our benchmark with QuantumBind-RBFE
  ☆13Updated 3 weeks ago
• dlukauskis / funnel_maker
  Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
  ☆13Updated last year
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆24Updated last month
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• seekrcentral / seekr2
  Simulation-Enabled Estimation of Kinetic Rates - Version 2
  ☆29Updated 2 months ago
• choderalab / kinase-metadynamics
  To run metadynamics simulations using openMM (based on Peter Eastman's script)
  ☆12Updated 6 years ago
• drazen-petrov / SMArt
  ☆27Updated this week
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆17Updated last month
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆22Updated 5 months ago
• ZhangGroup-MITChemistry / MOFF
  Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…
  ☆9Updated 2 years ago
• OpenFreeEnergy / feflow
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
  ☆12Updated 2 weeks ago
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆30Updated last year
• durrantlab / subpex
  SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…
  ☆16Updated 11 months ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• arwalkerlab / AutoParams
  ☆26Updated last year
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆24Updated 7 months ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆21Updated last year
• openmm / openmm_workshops
  ☆35Updated 8 months ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆22Updated 2 weeks ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆31Updated last year