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Improving replica exchange using driven scaling
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10.1063/1.3259049
/content/aip/journal/jcp/131/17/10.1063/1.3259049
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/17/10.1063/1.3259049

Figures

Image of FIG. 1.
FIG. 1.

Scaled energy, vs time for (a) the alanine dipeptide system with (dotted line), 2 (dashed line), and 20 ps (solid line) and (b) the trpzip2 system with (dotted line), 10 (dashed line), and 40 (solid line) ps. The diamonds show the equilibrium values for .

Image of FIG. 2.
FIG. 2.

Energy vs time for two replicas of the alanine dipeptide system, with the (solid line) and the driven replica (, , and ) with (a) and (a) . Vertical lines indicate the points at which exchanges were accepted.

Image of FIG. 3.
FIG. 3.

Distribution of energy at 298 K for the alanine dipeptide system for 5 replica REDS2 (solid lines) and 22 replica RE (diamonds) for (a) the total energy and (b) the torsional energy.

Image of FIG. 4.
FIG. 4.

Distribution of energy at 298 K for the trpzip2 system for 10 replica REDS2 (solid lines) and 16 replica REDS (diamonds) for (a) the total energy and (b) the torsional energy.

Image of FIG. 5.
FIG. 5.

Average energy as a function of temperature for the alanine dipeptide system for 5 replica REDS2 (solid lines) and 22 replica RE (diamonds) for (a) the total energy and (b) the torsional energy.

Image of FIG. 6.
FIG. 6.

Average energy as a function of temperature for the trpzip2 system for 10 replica REDS2 (solid lines) and 16 replica REDS (diamonds) for (a) the total energy and (b) the torsional energy.

Image of FIG. 7.
FIG. 7.

The population of the structure for the alanine dipeptide at for 5 replica REDS2 (lines) and 22 replica RE (symbols). The diamonds and solid line represent the simulation that started in the configuration and the circles and dashed line in the structure.

Image of FIG. 8.
FIG. 8.

The temperature of a selected replica as a function of time for the trpzip2 system.

Tables

Generic image for table
Table I.

The populations of four structures of the alanine dipeptide using data from the last half of the simulation.

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/content/aip/journal/jcp/131/17/10.1063/1.3259049
2009-11-06
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Improving replica exchange using driven scaling
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/17/10.1063/1.3259049
10.1063/1.3259049
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