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:
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆21Updated 10 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- Standalone charge assignment from Espaloma framework.☆39Updated 11 months ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 6 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 6 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- ☆44Updated 3 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆28Updated last year
- A collections of scripts for working molecular dynamics simulations☆43Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated 2 years ago
- ☆25Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Models trained on the SPICE dataset☆10Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆14Updated 11 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 10 months ago
- ☆29Updated last month
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last week
- Useful Collective Variables for OpenMM☆13Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 2 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 6 years ago
- ☆15Updated 3 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- ☆27Updated last year