Concepedia

Molecular dynamics simulations of HMX crystal polymorphs using a flexible molecule force field

Dmitry Bedrov, Chakravarthy Ayyagari, Grant D. Smith, Thomas D. Sewell, Ralph Menikoff, Joseph M. Zaug

Journal of Computer-Aided Materials Design · 2001 · 126 citations · 19 references

DOI

Concepts

References

19

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics · 1977 · 21.5K citations

, , +11

Polymorphic transitions in single crystals: A new molecular dynamics method

Michele Parrinello, A. Rahman · Journal of Applied Physics · 1981 · 20.2K citations

, , +15

Explicit reversible integrators for extended systems dynamics

Glenn Martyna, Mark E. Tuckerman, Douglas J. Tobias et al. · Molecular Physics · 1996 · 1.8K citations

, , +14

Strain fluctuations and elastic constants

Michele Parrinello, A. Rahman · The Journal of Chemical Physics · 1982 · 897 citations

, , +17

The crystal structure of α-HMX and a refinement of the structure of β-HMX

H. H. Cady, A. C. Larson, D. T. Cromer · Acta Crystallographica · 1963 · 303 citations

, , +12