mme-ucl / MFILinks
☆13Updated last month
Alternatives and similar repositories for MFI
Users that are interested in MFI are comparing it to the libraries listed below
Sorting:
- Bayesian Multistate Bennett Acceptance Ratio Method☆14Updated 3 weeks ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated last month
- ☆10Updated 5 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆34Updated this week
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- ☆29Updated last year
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 2 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 8 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
- 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
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Repository of the data for PLUMED Masterclass 22.3☆14Updated last year
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated last month
- Collective variables by artificial neural networks☆10Updated 3 years ago
- ☆27Updated last year
- Deep Boosted Molecular Dynamics☆13Updated 11 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆46Updated last week
- This package contains tools for setting up hybrid-topology FE calculations☆29Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆31Updated last year
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆44Updated 3 months ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆23Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Multiscale Simulation Tool for Backmapping☆17Updated last week