From: Rawan Al Nsour (alnsourra_at_mymail.vcu.edu)
Date: Sat Mar 23 2013 - 13:45:25 CDT
Thank you so much for your response.
I am trying to get the amorphous structure for a polymer. I read a paper that said to get the amorphous looking you can make simulation by compress the simulation cell to get the gaseous phase=amorphous looking.
Regards,
Rawan
Sent from my iPhone
On Mar 22, 2013, at 4:10 PM, Gianluca Interlandi <gianluca_at_u.washington.edu> wrote:
> 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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