[gmx-users] NVT or NPT ?

chris.neale at utoronto.ca chris.neale at utoronto.ca
Wed Feb 18 05:21:28 CET 2009

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.


-- original message --

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

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