[gmx-users] Pressure Calculation
farshid at ualberta.ca
Sat Jul 10 23:49:20 CEST 2004
Thanks for your reply. I considered the that factor (16.6) but it didn't work.
Here is the sample calculations, (g_energy output results are at the bottom
of the page):
2/V(Ekin-Vir(1,1))*16.6 = 2/343(84749.94-211153.88)*16.6 = 6155bar
I'd appreciate it if you let me know where my mistake is.
g_energy output results:
P= 1114.501 (bar)
21153.88 1892.37 -5107.3
Vir= 1820.15 18818.25 -4488.1
-5025.92 -4484.56 10246.22
719.3521 195.9087 515.1461
P= 188.9157 920.3499 450.6406
507.2669 450.298 1703.802
On Saturday 10 July 2004 14:16, you wrote:
> On Sat, 2004-07-10 at 20:44, Farshid Mostowfi wrote:
> > Hello Everyone;
> > I have a problem with pressure calculations. Based on the manual (pp 21,
> > eq 3.16) the pressure tensor is calculated using the difference between
> > kinetic energy and virial tensor : P=2/V*(Ekin-Vir)
> > I extracted the kinetic energy, virial and pressure tensors using
> > g_energy from energy file, but they don't match and I don't know why.
> > Is there anybody who can help me with this problem?
> check units. there is a magic factor 16.6 somewhere.
> > Thanks in advance.
> > Regards,
> > Farshid
> > Ph.D student
> > Mechanical Engineering Dept.
> > University of Alberta
> > _______________________________________________
> > gmx-users mailing list
> > gmx-users at gromacs.org
> > http://www.gromacs.org/mailman/listinfo/gmx-users
> > Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users