Molecular dynamics simulation: From “ab initio” to “coarse grained”

TY - CHAP

T1 - Molecular dynamics simulation

T2 - From “ab initio” to “coarse grained”

AU - Lorenz, Chris

AU - Doltsinis, Nikos L.

PY - 2017/1/1

Y1 - 2017/1/1

N2 - This chapter provides an overview of different hierarchical levels of molecular dynamics (MD) spanning a wide range of time and length scales - from first-principles approaches via classical atomistic methods to coarse-graining techniques. The theoretical background of the most widely used methods and algorithms is briefly reviewed, and practical instructions are given on the choice of input parameters for an actual computer simulation. In addition, important postprocessing procedures such as data analysis and visualization are discussed.

AB - This chapter provides an overview of different hierarchical levels of molecular dynamics (MD) spanning a wide range of time and length scales - from first-principles approaches via classical atomistic methods to coarse-graining techniques. The theoretical background of the most widely used methods and algorithms is briefly reviewed, and practical instructions are given on the choice of input parameters for an actual computer simulation. In addition, important postprocessing procedures such as data analysis and visualization are discussed.

UR - http://www.scopus.com/inward/record.url?scp=85039766547&partnerID=8YFLogxK

U2 - 10.1007/978-3-319-27282-5_7

DO - 10.1007/978-3-319-27282-5_7

M3 - Chapter

AN - SCOPUS:85039766547

SN - 9783319272818

SP - 337

EP - 396

BT - Handbook of Computational Chemistry

PB - Springer International Publishing

ER -