[gmx-users] Re: density vs time?

[Justin A. Lemkul]

xianghong qi wrote:
> Thanks,  Justin:
> 
> I use 4.0. Mine is here:
> -------------------------------------------------------------------
>   1  LJ-(SR)          2  Disper.-corr.    3  Coulomb-(SR)     4  
> Coul.-recip. 
>   5  Potential        6  Kinetic-En.      7  Total-Energy     8  
> Temperature  
>   9  Pressure-(bar)  10  Vir-XX          11  Vir-XY          12  
> Vir-XZ       
>  13  Vir-YX          14  Vir-YY          15  Vir-YZ          16  
> Vir-ZX       
>  17  Vir-ZY          18  Vir-ZZ          19  Pres-XX-(bar)   20  
> Pres-XY-(bar)
>  21  Pres-XZ-(bar)   22  Pres-YX-(bar)   23  Pres-YY-(bar)   24  
> Pres-YZ-(bar)
>  25  Pres-ZX-(bar)   26  Pres-ZY-(bar)   27  Pres-ZZ-(bar)   28  
> #Surf*SurfTen
>  29  Mu-X            30  Mu-Y            31  Mu-Z            32  T-System
> 
> They are not there, I am wondering why?

Which version of Gromacs are you using?

-Justin

> -Xianghong Qi
> 
> On Wed, Nov 5, 2008 at 4:20 PM, Justin A. Lemkul <jalemkul at vt.edu 
> <mailto:jalemkul at vt.edu>> wrote:
> 
> 
> 
>     xianghong qi wrote:
> 
>         Hello, all:
> 
>         I checked the mailing list. Looks like g_energy can calculate
>         density vs time, but
>         my g_energy doesn't have options like density, volume?  I am
>         wondering how I can
>         get my density vs time graph?  Any suggestion is appreciated.
>         Thanks.
> 
> 
>     Look more closely.  Both versions of Gromacs that I am currently
>     using (3.3.3 and 4.0) have options for Density, Volume, and Box
>     vectors as output from g_energy.
> 
>     -Justin
> 
> 
>         -Xianghong Qi
> 
> 
> 
>         -- 
>         Some people make the world more special just by being in it.
> 
> 
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> 
>     -- 
>     ========================================
> 
>     Justin A. Lemkul
>     Graduate Research Assistant
>     Department of Biochemistry
>     Virginia Tech
>     Blacksburg, VA
>     jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
>     http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
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> 
> 
> -- 
> Some people make the world more special just by being in it.

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

Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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