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 <[EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]>> 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
========================================
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