Inniag / openmm-scripts-amoebaLinks
OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
☆25Updated 5 years ago
Alternatives and similar repositories for openmm-scripts-amoeba
Users that are interested in openmm-scripts-amoeba are comparing it to the libraries listed below
Sorting:
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated last year
- ☆30Updated last month
- Package for consistent reporting of relative free energy results☆39Updated last week
- Set up relative free energy calculations using a common scaffold☆24Updated 3 weeks ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 2 years ago
- Robust Equilibration Detection☆24Updated 4 months ago
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆39Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 4 years ago
- ☆44Updated 3 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 9 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆23Updated 3 weeks ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆23Updated 9 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆76Updated this week
- This package contains tools for setting up hybrid-topology FE calculations☆30Updated 2 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 3 months ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Updated 3 weeks ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated 2 years ago