[gmx-users] inertia

[Justin A. Lemkul]

Antonia V. wrote:
> Hello,
> 
> I want to calculate the moments of inertia of a system of liquid 
> crystals. Using the tool g_gyrate I get 5 values. The three last values 
> are called I1, I2 and I3. I suppose that they are Ixx, Iyy and Izz 
> respectively. Is that correct?
> What about the second column which is called Itot. What is that?

Itot = sqrt(I1^2 + I2^2 + I3^2)

> And about the units that are used for the components of I, a.m.u. 
> nm\S2\N.. N is the Avogadro number? And what is S2??
> 

These are xmgrace formatting options (\S2 = superscript 2, \N = return to normal 
formatting.

-Justin

> And something else. When using g_principal I get three output .dat files 
> 1, 2, 3. Does axis1.dat refer to Ixx, Ixy, Ixz, axis2.dat to Iyx, Iyy, 
> Iyz etc?
> 
> Thank you for your help
> Antonia
> 
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-- 
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Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
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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