openmm / spice-modelsLinks
Models trained on the SPICE dataset
☆10Updated 3 years ago
Alternatives and similar repositories for spice-models
Users that are interested in spice-models are comparing it to the libraries listed below
Sorting:
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 4 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 3 years ago
- Multiscale Simulation Tool for Backmapping☆20Updated 2 months ago
- ☆18Updated 4 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆28Updated 3 weeks ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆14Updated 7 months ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆18Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated last month
- Standalone charge assignment from Espaloma framework.☆43Updated last month
- Free Parametrization for Small Molecules☆48Updated last month
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Updated 7 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 8 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 11 months ago
- A tutorials suite for BioSimSpace.☆30Updated 3 weeks ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Updated 2 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆13Updated last month
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆38Updated last week
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Advanced toolkit for binding free energy calculations☆33Updated 2 months ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Updated last month
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆13Updated 4 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆33Updated 2 months ago
- Tautomer ratios in solution☆26Updated 4 years ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 5 months ago