short answer: volume equilibration and therefore density
equilibration. Even people who do constant volume production
simulations usually do an initial constant pressure simulation to get
the density correct.
better answer: find a good simulation textbook and give it a read.
Allen and Tildesely was good for me. There are newer books, but mostly
I find them more difficult.
Chris.
-- original message --
HI
I read some papers and it seems that more simulation system is under NPT.
What is the benefit for running MD under NPT?
Thank you
Lin
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