经典分子动力学

eMD

eMD

中国科学院计算机网络信息中心

Desmond

D. E. Shaw Research

Amber

Peter A. Kollman等

HOOMD-blue

Joshua A. Anderson, Trung D. Nguyen, Carolyn L. Phillips and Sharon C. Glotzer

ESPResSo

Christian Holm, G. Rempfer, F. Weik, R. Weeber等

NAMD

UIUC

GROMACS

Herman Berendsen

LAMMPS

Sandia National Labs

CHARMM

Martin Karplus等