[lammps-users] How to find equilibrium distance in bundles.

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1

Hi all,

i have created a bundle of carbon nanotubes. As i have created the bundle the have a separation distance between them. At the beginning i act the bundles as one body and i wanted to keep it still. Now i want to change this, and i want to leave each nanotube of the bundle to find the equilibrium distance without destroying the bundle. Can this be done somehow? By minimizing the system or something else?

Regards
Dimitris

2

2010/6/25 Jim Jim <[email protected]...>:

Hi all,

i have created a bundle of carbon nanotubes. As i have created the bundle
the have a separation distance between them. At the beginning i act the
bundles as one body and i wanted to keep it still. Now i want to change
this, and i want to leave each nanotube of the bundle to find the
equilibrium distance without destroying the bundle. Can this be done
somehow? By minimizing the system or something else?

equilibrium means averaging over time from a simulation at
finite temperature. so let your simulation go and average over
the nanotube position/orientation.

if the bundle falls apart, then this is the equilibrium at the
given temperature for the model you use.

axel.