Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
111 (1999), S. 4453-4459
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A recently proposed method for computer simulations in the isothermal–isobaric (NPT) ensemble, based on Langevin-type equations of motion for the particle coordinates and the "piston" degree of freedom, is rederived by straightforward application of the standard Kramers–Moyal formalism. An integration scheme is developed that reduces to a time-reversible symplectic integrator in the limit of vanishing friction. This algorithm is hence expected to be quite stable for small friction, allowing for a large time step. We discuss the optimal choice of parameters, and present some numerical test results. © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.479208
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