[gmx-users] Re: density vs time?
xianghong qi
xianghong001 at gmail.com
Wed Nov 5 22:25:19 CET 2008
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?
-Xianghong Qi
On Wed, Nov 5, 2008 at 4:20 PM, Justin A. Lemkul <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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>>
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>
> --
> ========================================
>
> 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
>
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