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Multiple free energies from a single simulation: Extending enveloping distribution sampling to nonoverlapping phase-space distributions
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10.1063/1.2913050
/content/aip/journal/jcp/128/17/10.1063/1.2913050
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/17/10.1063/1.2913050

Figures

Image of FIG. 1.
FIG. 1.

Pictorial representation of the effect of the constant in Eq. (17) for (circles) and (squares). The (symbol free) solid and dashed lines correspond to the reference state Hamiltonian . The dashed lines correspond to (thin), (medium), and (thick). The solid lines correspond to (thin), (medium), and (thick).

Image of FIG. 2.
FIG. 2.

Radial orientational correlation function (ROCF) of the water dipoles at a distance around the ion . The solid curves correspond to (i.e., ) and the dashed curves to (i.e., ). The circles and squares are the ROCFs obtained from simulating at state and state , respectively (taken from Ref. 38).

Tables

Generic image for table
Table I.

Relative free energies [Eq. (31)] (in kJ/mol) for the dipole inversion. The calculated overlap integrals are given in parentheses (see Sec. II E).

Generic image for table
Table II.

Relative free energies [Eq. (31)] (in kJ/mol) for the van der Waals perturbation. The calculated overlap integrals are given in parentheses (see Sec. II E).

Generic image for table
Table III.

Relative free energies [Eq. (31)] (in kJ/mol) for the van der Waals perturbation with optimized parameters. For every set of and parameters, two simulations starting from a different initial condition were performed. The calculated overlap integrals are given in parentheses (see Sec. II E).

Generic image for table
Table IV.

Relative free energies [Eq. (31)] (in kJ/mol) for the charge inversion. For , the variance is zero and no error estimate could be calculated. The calculated overlap integrals are given in parentheses (see Sec. II E).

Generic image for table
Table V.

Relative free energies [Eq. (31)] (in kJ/mol) for the charge inversion with optimized parameters (, ). Two simulations with different initial conditions were run. The calculated overlap integrals are given in parentheses (see Sec. II E).

Generic image for table
Table VI.

Relative free energies [Eq. (31)] (in kJ/mol) for the conversion of water into methanol. The calculated overlap integrals are given in parentheses (see Sec. II E).

Generic image for table
Table VII.

Relative free energies [Eq. (31)] (in kJ/mol) for the conversion of water into methanol with optimized parameters (, ). The weighted average over the 20 simulations is . The calculated overlap integrals are given in parentheses (see Sec. II E).

Generic image for table
Table VIII.

Relative free energies (in kJ/mol) for the dipole inversion with multiple states (states , , , , and ). The lower left part of the matrix shows the results obtained with and the upper right the ones obtained with . The calculated overlap integrals are given in parentheses (see Sec. II E).

Generic image for table
Table IX.

Relative free energies (in kJ/mol) for the five (dis-)appearing water molecules. The lower left part of the matrix shows the results obtained with and the upper right the ones obtained with . The calculated overlap integrals are given in parentheses (see Sec. II E).

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/content/aip/journal/jcp/128/17/10.1063/1.2913050
2008-05-07
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Multiple free energies from a single simulation: Extending enveloping distribution sampling to nonoverlapping phase-space distributions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/17/10.1063/1.2913050
10.1063/1.2913050
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