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Re: [lammps-users] Output analysis
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Re: [lammps-users] Output analysis

From: Giacomo Fiorin <giacomo.fiorin@...24...>
Date: Mon, 18 Dec 2017 15:20:51 -0500

Typically LAMMPS has these analysis tasks as computed properties, and they can be computed while the simulation is running, or on an existing trajectory, using the rerun command:

A Google search for "lammps compute rdf" should give you what you need for the RDF or for other specific properties.  It' mostly all there, in the big but browseable and searchable manual.


On Mon, Dec 18, 2017 at 2:41 PM, Robert McAllen <mm229196@...7278...> wrote:
Dear all

Despite wondering computational ability of LAMMPS, I've faced a dilemma how to analysis my simulation outputs. That is, other simulators such as GROMACS provide convenient facilities for statistical analysis of results. For example, RDF, density, coordination number and so on. 

Are there similar options or alternative programmes for LAMMPS?


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