[gmx-users] Re: Calculating Temperature from Velocity

Vitaly Chaban chaban at univer.kharkov.ua
Mon Sep 22 20:31:07 CEST 2008

Hi Andy,

> I create a small group of atoms close to each other, say
> 10-12 atoms, the temperature of these atoms varies alot while the
> temperature the whole system does not, why is this?

A mob is always uniform. :) You have a normal situation indeed.

>  Is there a way to
> accurately determine the temperature of a small number of atoms?

To make many-many simulations and then average.

Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban
tel.: +38-097-8259698

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