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]>
*To:* Yao Yao <[email protected]>; Discussion list for GROMACS users
<[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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