Physics&Chemistry Dissertation
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Updated
Jul 13, 2017
Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.
Physics&Chemistry Dissertation
a 2D classical molecular dynamics simulation written in python3.
simple MD simulation program written in rust
Use PyConforMap to generate a simple scatter plot to map conformational landscapes of intrinsically disordered proteins, and quantify conformational diversity.
Gromacs local stress code forked from https://bitbucket.org/mdstresslib/gromacs-ls-4.5.5
Amber force field parameters (based on ff99) for tRNAs
Bioinformatics: In this project tarabytes size unstructured to semi-structured molecular dynamics (MD) trajectory data files are converted to more meaningful structured data.
Octane in a water box under CHARMM36 forcefield
A repository for backing of simulation input files.
NeuralMD for protein-ligand binding MD simulation
My notes site. About techniques, research notes and courses.
A LAMMPS template for the molecular dynamics simulation of nanometric cutting of 3C-SiC using a diamond tool with a negative rake angle of 15° and a clearance angle of 10°
💻 Automatic lipid mapping topology writer
Wrapping GROMACS by python script for me
A bash toolkit for building a confined protein system
A development version of GROMACS with extra feature branches by Molecular Biomechanics (MBM) group at HITS.
Command line interface for running simulations for small molecules with hoomd-blue.
Analyze membrane thickness and curvature profiles for the Martini model