Abstract
Consistent buckling distortions of a large membrane patch (200 Å × 200 Å) are observed during molecular dynamics (MD) simulations using the Monte-Carlo (MC) barostat in combination with a hard Lenard Jones (LJ) cutoff. The buckling behavior is independent of both the simulation engine and the force field but requires the MC barostat-hard LJ cutoff combination. Similar simulations of a smaller patch (90 Å × 90 Å) do not show buckling but do show a small, systematic compression that reduces the area of the patch by approximately 360 Å2.
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