[gmx-users] where are Density and Volume?

[Justin A. Lemkul]

Yao Yao wrote:
> Hi Justin,
> 
> thanks,
> 
> that is just initial value, no fluctuation over time.
> 

Right.  The volume is constant, therefore the initial values of density and 
volume are always the same.

-Justin

> 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 <mailto:jalemkul at vt.edu>>
>  > *To:* Yao Yao <yao0o at ymail.com <mailto:yao0o at ymail.com>>; Discussion 
> list for GROMACS users <gmx-users at gromacs.org 
> <mailto: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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>  > 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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-- 
========================================

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

========================================