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Molecular Dynamics Simulation Programs

Programming plays a key role in computational research. It helps develop tools and analyze simulation data. Thankfully, several molecular dynamics (MD) software packages are available — especially helpful for beginners. Many of these are free for academic use and offer powerful features to get started in research. 

• Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS): 

LAMMPS is a C++-based MD package suited for both atomistic and coarse-grained simulations. It supports parallel computing using CPUs and GPUs, making it efficient for large systems. 

Download link: https://lammps.sandia.gov/download.html 

• GROMACS: 

GROMACS is also written in C/C++ and is widely used for simulating biological systems like proteins, lipids, membranes, and nucleic acids. It supports high-performance computing on both CPUs and GPUs. 

Download link: http://www.gromacs.org/Downloads 

Useful Links

• International Center for Theoretical Physics

• Gordon Research Conferences

• Cecam

• Deep Learning Lecture series by Prof Frank Noe

• Reinforcement Learning Lecture series by Steve Brunton

• A talk by Prof. Kremer on Random Walks

• A talk by Prof. Mark Miller on Basin Hopping

• Visual introduction to Fourier Transformation by Grant Sanderson (one of my favourite channels)