[gmx-users] where are Density and Volume?

[Yao Yao]

Hi Justin,

thanks,

that is just initial value, no fluctuation over time.

yao  


________________________________
From: Justin A. Lemkul <jalemkul at vt.edu>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Thursday, October 13, 2011 10:24 AM
Subject: Re: [gmx-users] where are Density and Volume?



Yao Yao wrote:
> Hi Justin,
> 
> It is NVE. Is there a consistent way I can know my D and V?
> 

Then you've got the same case as NVT (for these values, anyway) - volume and density are fixed at whatever value they started at.  editconf should have printed this somewhere along the way.

-Justin

> Thanks,
> 
> Yao
> 
> ------------------------------------------------------------------------
> *From:* Justin A. Lemkul <jalemkul at vt.edu>
> *To:* Yao Yao <yao0o at ymail.com>; Discussion list for GROMACS users <gmx-users at gromacs.org>
> *Sent:* Thursday, October 13, 2011 9:58 AM
> *Subject:* Re: [gmx-users] where are Density and Volume?
> 
> 
> 
> Yao Yao wrote:
>  > Hi,
>  >
>  > I wanna get Density and Volume of my system after simulation.
>  > I found in tutorials by Justin and kerrigan?, that g_energy -f *.edr -o should work,
>  > but I do not find in my version 4.5.1 and 4.5.4. That is kind of weird.
>  >
> 
> Was it an NVT simulation?  If so, those terms are not written because they are, by definition, constant.
> 
> -Justin
> 
> -- ========================================
> 
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
> ========================================
> 
> 

-- ========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
> ========================================
> 
> 

-- ========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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