[gmx-users] NVE simulation and pressure scaling in one dimension and constant size simulation in another.

[Justin A. Lemkul]

zhongjin wrote:
> Hi all,
>     I want to know how to set a NVE simulation ? Now I can do a NVT or NPT simulation.

tcoupl = no
pcoupl = no

http://www.gromacs.org/Documentation/Terminology/NVE

>     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 !

Setting the compressibility to zero should work.  You can very easily determine 
this yourself rather than waiting for someone to tell you.  Even a very short 
test would suffice - either the box vector changes or it doesn't.

-Justin

>   Zhongjin He
>    
> 
> 
>       

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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