Gromacs local stress code forked from https://bitbucket.org/mdstresslib/gromacs-ls-4.5.5
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Updated
Oct 27, 2016 - Assembly
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.
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.
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.
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
⚡ A repository containing research outputs from my computational chemistry Honours project.
a small framework for simulating molecular dynamics in MATLAB, developed for my master thesis
This bash script requires gromacs and python installed on your system.
It contains input files to simulate protein translocation across pores of metal-organic frameworks (MOFs) using Molecular Dynamics simulations.
Introduction to Molecular Simulation course project at Paris-Saclay University's HPCS master