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

From: Fred (Rui FENG) (fengruifree_at_gmail.com)
Date: Thu Feb 19 2009 - 04:26:50 CST

Hi Eddi,

Thank you! I'll start the simulation and check it out.

Fred

On Thu, Feb 19, 2009 at 3:13 AM, Schreiner Eduard <eschrein_at_ks.uiuc.edu>wrote:

> Hi Fred,
>
> usually, the volume is printed together with the energy,
> temperature, pressure etc.;
> so you may want to check your output.
>
> eddi
>
>
> On Feb 19, 2009, at 1:52 AM, 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
>>
>
>
> =====================================================
> Eduard Schreiner
> Theoretical and Computational Biophysics Group
> NIH Resource for Macromolecular Modeling and Bioinformatics
> Beckman Institute for Advanced Science and Technology
> University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801
> Phone: 217-244-4361
> Fax: 217-244-6078
> http://www.ks.uiuc.edu/~eschrein/
> =============================================
>
>

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