Martini-Force-Field-Initiative / Bartender
Automated bonded parameters for Martini 3
☆19Updated 4 months ago
Alternatives and similar repositories for Bartender:
Users that are interested in Bartender are comparing it to the libraries listed below
- ☆26Updated last year
- ☆21Updated 5 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆28Updated 8 months ago
- AIMNet-NSE model☆42Updated last year
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆11Updated 11 months ago
- ☆16Updated 5 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆24Updated 3 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 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
- Dihedral Parametrization in the Cloud with TorchANI☆10Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆19Updated 5 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆19Updated 4 months ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆27Updated 10 months ago
- ☆12Updated 2 months ago
- ☆25Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 3 months ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆26Updated last week
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- A Python package for data-mining the QM9 dataset☆16Updated 2 weeks ago
- Robust Equilibration Detection☆20Updated last month
- Automated calculation of cavity in molecular cages☆18Updated 2 weeks ago
- Advanced toolkit for binding free energy calculations☆32Updated 2 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆20Updated 10 years ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆28Updated 3 weeks ago
- Multiscale Simulation Tool for Backmapping☆16Updated last week
- fast functionalisation of molecules☆36Updated 3 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago