Molecular modelling of NH4F nanoclusters
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Updated
Jun 11, 2016 - MATLAB
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.
Molecular modelling of NH4F nanoclusters
Simulation/computation models created for optical physics research
NAMD simulation setup for a an example setup of polypeptide
LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample
An implementation of the MM3 molecular dynamics code written in MATLAB
This a toolkit repository to read, and analysis ab initio molecular dynamics simulations
Projects of the numerical part of the course Computational Techniques for Molecular Modeling. Simulations on molecular modelling and molecular dynamics.
a small framework for simulating molecular dynamics in MATLAB, developed for my master thesis
Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).
Required LAMMPS and MATLAB files for several molecular dynamics simulations.
Prediction of transition time (kinetics) associated with aromatic ring flipping using infrequent metadynamics
Algorithm designed to aggregate non-bounded MD (water) molecules in order to map their parameters into the coarse-grained model.