luigibonati / masterclass-plumedLinks
☆12Updated last year
Alternatives and similar repositories for masterclass-plumed
Users that are interested in masterclass-plumed are comparing it to the libraries listed below
Sorting:
- ☆42Updated last year
- Random Acceleration Molecular Dynamics in GROMACS☆43Updated last year
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆24Updated 6 years ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 3 months ago
- A collections of scripts for working molecular dynamics simulations☆45Updated 5 months ago
- Temperature generator for Replica Exchange MD simulations☆30Updated 3 years ago
- ☆65Updated 6 months ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆42Updated 2 months ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆31Updated last week
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆24Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- A tutorials suite for BioSimSpace.☆34Updated 3 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 3 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆91Updated 6 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 4 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 5 months ago
- Force Fields☆66Updated last year
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated last week
- ☆22Updated 7 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆39Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆73Updated 2 weeks ago
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- Useful Collective Variables for OpenMM☆17Updated last year