rinikerlab / Physical_Chemistry_Practicum-Molecular_Dynamics_SimulationsLinks
This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biology students at ETHZ
☆12Updated 7 months ago
Alternatives and similar repositories for Physical_Chemistry_Practicum-Molecular_Dynamics_Simulations
Users that are interested in Physical_Chemistry_Practicum-Molecular_Dynamics_Simulations are comparing it to the libraries listed below
Sorting:
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years 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
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆19Updated 5 years ago
- Tautomer ratios in solution☆26Updated 4 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
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆31Updated last year
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- VMD Audio/Text control with natural language☆19Updated 4 years 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
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 6 months ago
- Multiscale Simulation Tool for Backmapping☆22Updated 3 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- ☆15Updated 3 months ago
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆10Updated last year
- Models trained on the SPICE dataset☆10Updated 3 years ago
- Lab policies, training, style guides, etc.☆34Updated 2 weeks ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- ☆37Updated 3 years ago
- ☆40Updated 2 years ago
- Materials for the oxford computational biochemistry course including python☆49Updated 3 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆23Updated 3 years ago
- A conda-smithy repository for ambertools.☆11Updated 10 months ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Updated 3 years ago
- ☆27Updated 4 years ago