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
☆11Updated 5 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:
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Tautomer ratios in solution☆26Updated 4 years ago
- ☆15Updated last month
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 2 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated last year
- ChEMBL Similarity Search☆17Updated 4 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆19Updated 5 years ago
- ☆27Updated 4 years ago
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆10Updated last year
- Lab policies, training, style guides, etc.☆34Updated last year
- 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
- Multiscale Simulation Tool for Backmapping☆19Updated last month
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆30Updated last year
- Robust and stable clustering of molecular dynamics simulation trajectories.☆18Updated 3 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆23Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- ☆18Updated 3 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 4 months ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 2 months ago
- ☆12Updated 6 years ago
- Models trained on the SPICE dataset☆10Updated 3 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Convenience functions for VMD-TCL scripting☆14Updated 2 months ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- ☆37Updated 3 years ago