Taking the Monte‐Carlo gamble: How not to buckle under the pressure

Consistent buckling distortions of a large membrane patch (200 × 200 Å) are observed during molecular dynamics (MD) simulations using the Monte‐Carlo (MC) barostat in combination with a hard Lennard–Jones (LJ) cutoff. The buckling behavior is independent of both the simulation engine and the force f...

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Veröffentlicht in:	Journal of computational chemistry 2022-03, Vol.43 (6), p.431-434
Hauptverfasser:	Gomez, Yessica K., Natale, Andrew M., Lincoff, James, Wolgemuth, Charles W., Rosenberg, John M., Grabe, Michael
Format:	Artikel
Sprache:	eng
Schlagworte:	barostat Buckling curvature lipid bilayer Membranes Membranes, Artificial Models, Theoretical Molecular dynamics Molecular Dynamics Simulation Monte Carlo Method Monte‐Carlo Pressure Simulation Thickening
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