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/doi/abs/10.1021/acs.jctc.0c01220)
☆9Updated 2 years ago
Alternatives and similar repositories for MOFF:
Users that are interested in MOFF are comparing it to the libraries listed below
- Examples of applications of pymbar to various problems in simulation and experiment☆18Updated 10 years ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆21Updated 5 years ago
- Standalone charge assignment from Espaloma framework.☆38Updated 7 months ago
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated 2 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- Models trained on the SPICE dataset☆10Updated 2 years ago
- Python code for generating Boresch restraints from MD simulations☆19Updated 2 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆17Updated 2 years ago
- A collections of scripts for working molecular dynamics simulations☆42Updated 8 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 2 months ago
- Rigid Body Dynamics with OpenMM☆11Updated 6 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆12Updated 5 years ago
- Convenience functions for VMD-TCL scripting☆14Updated 2 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆36Updated last year
- Package for consistent reporting of relative free energy results☆37Updated last month
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆27Updated this week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆11Updated last week
- Robust Equilibration Detection☆18Updated this week
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated this week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Updated 3 years ago
- ☆43Updated 3 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆27Updated 9 months ago
- A tutorials suite for BioSimSpace.☆21Updated 2 months ago
- ☆32Updated 5 months ago