[gmx-users] Re: density vs time?

[Justin A. Lemkul]

Justin A. Lemkul wrote:
> 
> 
> 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?
> 

Take that back.  I missed it above the post.

Looks like maybe something is broken?  But that's just a guess.  What is your 
system, and how was Gromacs compiled?

-Justin

> -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

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