MobleyLab / TrainingLinks
Lab policies, training, style guides, etc.
☆34Updated this week
Alternatives and similar repositories for Training
Users that are interested in Training are comparing it to the libraries listed below
Sorting:
- Analysis of non-covalent interactions in MD trajectories☆65Updated 11 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 6 months ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆37Updated last month
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆31Updated last year
- ☆65Updated 4 months ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- ☆39Updated last year
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 6 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- ☆38Updated 2 years ago
- pKa estimates for proteins using an ensemble approach☆29Updated 5 months ago
- Interactive plotting of data annotated with molecule structures.☆12Updated 2 years ago
- The MDAnalysis Toolkits Registry☆19Updated this week
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable dat…☆23Updated last year
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆62Updated 3 weeks ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- ☆31Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- ☆44Updated 3 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- A comprehensive toolkit for predicting free energies☆58Updated 11 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 3 years ago
- Solvation Structure and Thermodynamic Mapping☆40Updated last year
- Package for consistent reporting of relative free energy results☆40Updated last month
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 10 months ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 5 years ago