Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
115 (2001), S. 630-635
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Slow relaxation due to dense packing encumbers the simulation of a variety of many particle systems like, for instance, collapsed polymers (folded proteins) or structural glasses. We propose to overcome this problem by a new algorithm, assigning each particle a fourth space coordinate and treating an expanded ensemble of systems of which the one with all fourth coordinates equal to zero is the physical system. An application of this simulation strategy to the coil–globule transition of homopolymers using the bond-fluctuation model reveals a hitherto unfound first-order liquid to solid transition of the collapsed globule. © 2001 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1379763
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