From: Roshan Shrestha (roshanpra_at_gmail.com)
Date: Sat Jan 06 2018 - 09:56:26 CST
The differences between NVT and NPT is quite small, so
you have the liberty to choose any ensemble you like for simulation. But, a
big but is the selection of the specific ensemble for your simulation
depends on what do you want to model ? So, you will ideally have to choose
the ensemble more similar to experimental conditions.
On Sat, Jan 6, 2018 at 9:31 PM, Suresh Ghimire <
> Dear NAMD user,
> Which ensemble is better for simulation study of permeation of water
> through carbon nanotube, NVT or NPT and why?
> Tribhuvan University, Patan Multiple Campus
> Lalitpur, Nepal
-- Roshan Shrestha M.Sc (Physics) Central Department of Physics, Tribhuvan University Kathmandu, Nepal
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