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Re: [lammps-users] How to get bond length distribution between CG superatoms from atomistic simulation
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Re: [lammps-users] How to get bond length distribution between CG superatoms from atomistic simulation


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 31 Jul 2017 18:31:34 -0400



On Mon, Jul 31, 2017 at 4:56 PM, Shu Wang <swang597@...107...> wrote:
Hi all,

I want to get the CG(Coarse-Grained) force field from atomistic simulation using Boltzmann inverted method. So I need get the bond length distribution between CG superatoms from atomistic simulation firstly. How can I get this kind of bond length distribution(like this figure) in lammps? Could anyone tell me what lammps commands I should use to achieve this?  Thank you very much.

​you should be able to compute the desired histograms by using fix ave/histo on the bond length data from compute bond/local

axel.​

 

Best,
Shu

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

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