[gmx-users] simulating copper nano particles

Mark Abraham Mark.Abraham at anu.edu.au
Sat Jun 2 07:44:18 CEST 2007

abhishek sharma wrote:
> dear all,
> I am simulating four copper nanoparticles places symetrically so that
> their centres form a regular tetrahederon.I am trying understand their
> sintering behavior.So is their any method to calculate the position of
> centre of maas of the whole system at any time (say t)  as all the
> particles moves  causing shift in the centre of maas.!!
> abhishek

Yup... the same way they teach first-year physics students to calculate 
the centre of mass. See 

I doubt there's any gromacs analysis tool already written to do this, 
however, so you'd have to write a script, or program, or Excel 
spreadsheet to do it.


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