Research output: Contribution to journal › Article
Two-Dimensional Wang–Landau Algorithm for Osmotic Pressure Calculations in a Polyelectrolyte–Membrane System. / Volkov, Nikolay A.; Vorontsov-Velyaminov, Pavel N.; Lyubartsev, Alexander P.
In: Macromolecular Theory and Simulations, Vol. 20, No. 7, 2011, p. 496–509.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Two-Dimensional Wang–Landau Algorithm for Osmotic Pressure Calculations in a Polyelectrolyte–Membrane System
AU - Volkov, Nikolay A.
AU - Vorontsov-Velyaminov, Pavel N.
AU - Lyubartsev, Alexander P.
PY - 2011
Y1 - 2011
N2 - The Monte Carlo method based on two-dimensional entropic sampling within the Wang–Landau (WL) algorithm is applied to simulation of a continuous model of a polyelectrolyte between membrane surfaces. Membranes are presented by parallel plane surfaces holding either fixed or mobile dipoles (representing lipid headgroups). A strongly charged polyion accompanied by neutralizing counterions is placed between the membranes. Periodic boundary conditions are imposed along X-and Y-axes. The volume of the main cell is varied during the simulation by shifting one of the surfaces along Z-axis. Within two-dimensional WL sampling algorithm we obtain joint density of states as a function of energy and volume in a single run. In order to increase efficiency of our calculations we introduce a number of modifications to the original WL-approach. Various properties of the system over wide temperature and volume or pressure ranges, i.e., conformational energy, heat capacity, and free energy, are obtained from the two-dimensional
AB - The Monte Carlo method based on two-dimensional entropic sampling within the Wang–Landau (WL) algorithm is applied to simulation of a continuous model of a polyelectrolyte between membrane surfaces. Membranes are presented by parallel plane surfaces holding either fixed or mobile dipoles (representing lipid headgroups). A strongly charged polyion accompanied by neutralizing counterions is placed between the membranes. Periodic boundary conditions are imposed along X-and Y-axes. The volume of the main cell is varied during the simulation by shifting one of the surfaces along Z-axis. Within two-dimensional WL sampling algorithm we obtain joint density of states as a function of energy and volume in a single run. In order to increase efficiency of our calculations we introduce a number of modifications to the original WL-approach. Various properties of the system over wide temperature and volume or pressure ranges, i.e., conformational energy, heat capacity, and free energy, are obtained from the two-dimensional
U2 - 10.1002/mats.201100015
DO - 10.1002/mats.201100015
M3 - Article
VL - 20
SP - 496
EP - 509
JO - Macromolecular Theory and Simulations
JF - Macromolecular Theory and Simulations
SN - 1022-1344
IS - 7
ER -
ID: 5507964