[gmx-users] NVE simulation and pressure scaling in one dimension and constant size simulation in another.
zhongjin
zhongjin1000 at yahoo.com.cn
Wed Dec 8 03:30:40 CET 2010
Hi all,
I want to know how to set a NVE simulation ? Now I can do a NVT or NPT simulation.
How to realize pressure scaling in one dimension and constant size simulation in another? For example,the simulation box size in the z-direction was adjusted to maintain the constant pressure, while the box size in xy-directions was constant. Should I set compressibility = 0 in the xy-direction or set tau-p = 0 in the xy-direction, or ref-p = 0 in the xy-direction ? Thanks !
Zhongjin He
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