Re: Constant pressure simulation: can I get the changed volume?

From: Fred (Rui FENG) (fengruifree_at_gmail.com)
Date: Thu Feb 19 2009 - 04:25:26 CST

Hi Joshua,

Thank you for your info.

Suppose there're a pipe and two pistons inside. The pistons constrain some
gas. When the gas is heated, the pistons will move in different directions,
and the gas pressure inside is as the same as the pressure outside, but the
volume of the gas changed (the volume between two pistons changed.)

Do you think if such process can be simulated by NAMD?

Thank you so much!

Fred

On Thu, Feb 19, 2009 at 3:09 AM, Joshua Adelman <jadelman_at_berkeley.edu>wrote:

> You should be able to see the size of the box as a function of time by
> checking the .xst file. See the following link for a description of the file
> format:
> http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/0234.html
>
> I'm not too sure about what you are saying about the temperature of the
> system changing. This will depend on what ensemble you are using to
> simulate. Generally people use constant NVT,NVE or NPT.
>
> Josh
>
>
>
> On Feb 18, 2009, at 11:52 PM, Fred (Rui FENG) wrote:
>
> Hi All,
>>
>> The NAMD manual says the LangevinPiston and related parameters can be used
>> for constant pressure simulation. My question is: Since the temperature of
>> the container changed, the volume of the container also changed. Can I get
>> the changed volume in the NAMD output? Thank you so much!
>>
>> Have a nice day!
>>
>> Fred
>>
>
>
> ------------------------------------------------------------------------------------------------------
> Joshua L. Adelman
> Biophysics Graduate Group Lab: 510.643.2159
> 218 Wellman Hall Fax: 510.642.7428
> University of California, Berkeley
> http://nature.berkeley.edu/~jadelman
> Berkeley, CA 94720 USA jadelman_at_berkeley.edu
>
> ------------------------------------------------------------------------------------------------------
>
>
>
>

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