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Atomistic periodic systems of epoxy resin and epoxy resin/SWCNTs were built with different weight ratios and were subject of an extensive multistage equilibration procedure.
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Methods: computational method description (e.g. model building, equilibration procedure, production runs, enhanced sampling methodology) and associated inputs / parameters.
Likewise, it must be assured that the ESD polymer is not damaged by abrasion, or its surface fouled by soil particles during the agitated equilibration procedure.
After the equilibration procedure, the system underwent a 2 n.s.s
An equilibration procedure was invoked prior to performing the MD simulations.
A multistep equilibration procedure was performed prior to data collection for each system.
Before proceeding with SDS-PAGE, the strips were first subjected to a two-step equilibration procedure for 15 minutes each.
The energy was minimized using a steepest gradient method to remove any close contacts before the system was subjected to a two-phase position-restrained MD equilibration procedure.
After an equilibration procedure [ 28– 30] the MD simulations were performed with a 1 fs time step in an NpT ensemble at 310 K and 1.013 bar.
The slight asymmetry in the CHOL density is a result of one molecule flipping into the opposite leaflet during the equilibration procedure.
There is no evidence that after the freezing and equilibration procedure described below the system would remain in an intermediate state.
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