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[Licence| Download | New Version Template] aede_v1_0.tar.gz(12242 Kbytes)
Manuscript Title: Coding Coarse Grained Polymer Model for LAMMPS and Its Application to Polymer Crystallization
Authors: Chuanfu Luo, Jens-Uwe Sommer
Program title: lammps-cgpva
Catalogue identifier: AEDE_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 180(2009)1382
Programming language: C++/MPI.
Computer: Tested on Intel-x86 and AMD64 architectures. Should run on any architecture providing a C++ compiler.
Operating system: Tested under Linux. Any other OS with C++ compiler and MPI library should suffce.
Has the code been vectorised or parallelized?: Yes
RAM: Depends on system size and how many CPUs are used
Keywords: coarse grained model, parallel computing, molecular dynamics (MD), polymer crystallization.
PACS: 61.25.H-, 61.41.+e, 64.70.D-, 82.35.Lr.
Classification: 7.7.

External routines: LAAMPS (http://lammps.sandia.gov/), FFTW (http://www.fftw.org/)

Nature of problem:
Implementing special tabular angle potentials and Lennard-Jones-9-6 style interactions of a coarse grained polymer model for LAMMPS code.

Solution method:
Cubic spline interpolation of input tabulated angle potential data

Restrictions:
The code is based on a former version of LAMMPS.

Unusual features:
Any special angular potential can be used if it can be tabulated.

Running time:
Seconds to weeks, depending on system size, speed of CPU and how many CPUs are used. The test run provided with the package takes about 5 minutes on 4 AMD s opteron (2.6 GHz) CPUs.

References:
[1] D. Reith, H. Meyer and F. Müller-Plathe, Macromolecules 34 (2001) 2335-235
[2] H. Meyer and F. Müller-Plathe, J. Chem. Phys. 115 (2001) 7807
[3] H. Meyer and F. Müller-Plathe, Macromolecules. 35 (2002) 1241-1252