normal Are bilayers always simulated in the Isobaric ensemble?

  • Anna Stephens
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1 year 7 months ago #9529 by Anna Stephens
When simulating bilayer systems, will it always be the case that we are sampling the Isotermal-Isobaric ensemble rather than the traditional NVE ensemble?

Thanks!

Anna

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1 year 7 months ago #9535 by riccardo
I'm not sure I understand your question but I think the NPT ensemble is considered the "closest to reality" ensemble and hence most of the (bio)molecular simulations are done in such ensemble.

When to use NVT or NVE ensemble? One occasion that comes to mind is the calculation of diffusion coefficients - see livecomsjournal.org/index.php/livecoms/article/view/v1i1e6324 for an in-depth discussion and practical tips.

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