zwang123/my_md_engine

This is a simple MD engine that runs for any potential energy functional.

Molecular Dynamics Engine

A simple molecular dynamics (MD) engine that runs for any potential energy funtional with a flexible parser

Prerequisites

• GNU libmatheval
• GNU Make
• Intel C++ Compiler (>=2018)

Compilation

Preparation

Prepare the correct Intel compiler fully supporting C++11 and the GNU libmatheval library.

Run the following commands

cd src/
make clean
make -j4

The binary will be ready for use

In the src/ folder

./md -i [inputfile]

Test and Examples

See the example/ folder