[AMBER] Is NPT ensemble necessary for the protein-water system?

From: Qing Lv <lvqingjiejie.163.com>
Date: Fri, 10 Jan 2020 23:55:57 +0800 (CST)

Dear All,


I just thought of another question. People usually use NPT ensemble in MD simulations of protein-water system (like enzyme). However, in QM/MM MD (each trajectory is only tens of picosecond long), is NPT necessarily better than NVT? (In some cases, I used NVT because NPT sometimes causes strange errors.)


Thanks,
Qing
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Received on Fri Jan 10 2020 - 08:00:03 PST