ZhangGroup-MITChemistry / MOFFLinks
Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c01220)
☆9Updated 3 years ago
Alternatives and similar repositories for MOFF
Users that are interested in MOFF are comparing it to the libraries listed below
Sorting:
- Standalone charge assignment from Espaloma framework.☆39Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 7 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 7 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆22Updated 10 years ago
- ☆29Updated 2 months ago
- Tautomer ratios in solution☆26Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- This package contains tools for setting up hybrid-topology FE calculations☆29Updated 3 weeks ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 9 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- An automated framework for generating optimized partial charges for molecules☆38Updated last week
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 3 years ago
- ☆37Updated 10 months ago
- ☆44Updated 3 years ago
- ☆14Updated last year
- ☆29Updated last year
- ☆27Updated last year
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 3 weeks ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago