[gmx-users] Cannot obtain the expected pressure using the Parrinello-Rahman coupling in a gas-liquid system

[Justin A. Lemkul]

GuoGuangjun wrote:

> compressibility          = 0.0   4.5e-3

You have set zero compressibility in the x-y direction, so you get...

> Box-X                       2.94006          0          0          
> 0          0
> Box-Y                       2.94006          0          0          
> 0          0

Invariant box dimensions.  Find the appropriate compressibility value, and you 
make get a reasonable result.

-Justin

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Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
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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