A Multiscalling Constant Lambda Molecular Dynamic Gromacs Implementation

Molecular dynamics is one of the methods used now-a-days by the scientific community to study the property of polymers. This paper presents a new method for multiscaling molecular dynamics that combines the advantages of fine-grained and coarse grained representations. The new methodology is implemented in. the package Gromacs,for molecular dynamics, a world-wide used software that achieves the best performance on single processors. The article presents the methodology, its implementation in. the Gromacs package for molecular simulation and performance results.