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 <[email protected]>
*To:* Discussion list for GROMACS users <[email protected]>
*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 <[email protected] <mailto:[email protected]>>
> *To:* Yao Yao <[email protected] <mailto:[email protected]>>; Discussion
list for GROMACS users <[email protected]
<mailto:[email protected]>>
> *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
========================================
-- gmx-users mailing list [email protected]
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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
========================================
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