Re: Simulation at high pressure

From: Gianluca Interlandi (gianluca_at_u.washington.edu)
Date: Fri Mar 22 2013 - 15:10:42 CDT

If you are using the Langevin thermo/barostat, just increase the value of
"langevinPistonTarget". The unit is bar, so you will need to set it to
1013.25 bar to get 1000 atm.

However, it's not clear what exactly you are trying to simulate.

Gianluca

On Fri, 22 Mar 2013, Rawan Al Nsour wrote:

> Dear All,
>
> How can I increase the pressure gradually to reach 1000 atm. I need to compress the
> simulation cell to get the gaseous phase.
>
> Regards,
> Rawan
>
> --
> Rawan Al Nsour
> Ph.D. Student
> Department of Mechanical and Nuclear Engineering
> School of Engineering, Virginia Commonwealth University
> E-mail: alnsourra_at_vcu.edu
> 401 W. Main Street, Room E3216
> P.O. Box 843015
> Richmond, Virginia 23284-3015
>
>
>
>
>
>
>
>
>

-----------------------------------------------------
Gianluca Interlandi, PhD gianluca_at_u.washington.edu
                     +1 (206) 685 4435
                     http://artemide.bioeng.washington.edu/

Research Scientist at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.
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