Justin A. Lemkul wrote:
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
...and I really should not hit "send" until I'm done thinking. Are you applying
pressure coupling in your simulation? Under NVT conditions, parameters like
Volume and Density are not written, since volume is constant and density doesn't
mean much without constant pressure.
-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.
------------------------------------------------------------------------
_______________________________________________
gmx-users mailing list [email protected]
<mailto:[email protected]>
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search
before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]>.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-- ========================================
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
========================================
_______________________________________________
gmx-users mailing list [email protected]
<mailto:[email protected]>
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before
posting!
Please don't post (un)subscribe requests to the list. Use the www
interface or send it to [EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]>.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
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
========================================
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
