Introduction

Molecular dynamics (MD) simulation is the most widely used method for calculating a large complex system. Due to rapid development of molecular simulation since 1970, many force fields applicable to biochemical molecular systems, polymers, metals, and non-metallic materials have been systematically established. This greatly improves the capability and accuracy of computing complex system structures and some thermodynamic and spectral properties. MD simulation is a computational method developed by applying these force fields and according to Newton's mechanics of motion.

Amber is one of the widely used molecular dynamics simulation software. After more than ten years of development, the software is mature and supports GPU acceleration, enhanced sampling, free energy prediction, and QM/MM. It is widely used in the simulation of proteins, polypeptides, polysaccharides, nucleic acids, phospholipids, and other biological molecules.

For more information, visit the Amber official website.

Programming language: C

Brief description: One of the widely used molecular dynamics simulation software.

Open source license: custom open source license