- Posts: 5
Are bilayers always simulated in the Isobaric ensemble?
- Anna Stephens
- Topic Author
- Offline
- Fresh Boarder
Less
More
1 year 4 months ago #9529
by Anna Stephens
Are bilayers always simulated in the Isobaric ensemble? was created 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
Thanks!
Anna
Please Log in or Create an account to join the conversation.
- riccardo
- Offline
- Platinum Boarder
1 year 4 months ago #9535
by riccardo
Replied by riccardo on topic Are bilayers always simulated in the Isobaric ensemble?
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.
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.
Please Log in or Create an account to join the conversation.
Time to create page: 0.249 seconds