New Gromacs Implementations for Multiscaling Space MD

Among the methods used nowadays for studying the microscopic properties of polymers, proteins, membranes and other bio-materials is the molecular dynamics. One of the widely used software in molecular dynamics is Gromacs developed at the University of Groningen. From a computational perspective, molecular dynamics requires large computational power and an increased storage capacity. Different physical models were recently defined for trying to reduce the complexity and to make more efficient the computational it molecular models. In this paper we present the Gromacs implementation of a new multiscaling MD model with a space dependent multiscaling parameter and we discuss efficiency measurements.