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Re: [lammps-users] Changing boundary conditions in polymer
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Re: [lammps-users] Changing boundary conditions in polymer

From: Giacomo Fiorin <giacomo.fiorin@...24...>
Date: Sun, 3 Dec 2017 17:15:50 -0500

If you don't like the first answer, please don't ask the same question again.

On Sun, Dec 3, 2017 at 1:12 AM, Rajesh <creativeidleminds@...24...> wrote:
Dear lammps users
I am simulating polyethylene with initial p p p conditions and want to change the conditions to s p p. But when I do this, polymer chains at boundary have broken bonds due to change in boundary conditions. Is there any way in lammps so that whole polymer chain can be confined in in simulation box so that no bonds are broken at boundary?


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Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD