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Re: [lammps-users] what happens when cutoff greater than half box length?
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Re: [lammps-users] what happens when cutoff greater than half box length?

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 31 Jul 2017 06:34:37 -0400

On Mon, Jul 31, 2017 at 5:59 AM, RaviKumarReddy ADDULA <ravikumarred@...7026...> wrote:

Dear lammps users,

To be consistent with minimum image convention, the cutoff distance (rc) in a simulation should be less than half of the box length. In one of my simulations of pure water with box dimensions as Lx=27.088, Ly=23.446 and Ly=12.072A.  i was able run the simulation upto 15A cutoff distance with out any errors ... but i was surprised to see simulation runs with out any error even when rc>L/2. can any one comment on this... how does it calculate energies if rc>L/2 ?

​minimum image conventions do not apply to LAMMPS for almost all of its modules, since LAMMPS embeds each subdomain with real copies of atoms (usually referred to as "ghost atoms"), even multiple copies of the same atom. thus you can have a cutoff that is larger than half the shortest box length.



IISc Bangalore

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.