lammps/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt19a0e9670fb05runner
lammps/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1
9a0e9670fb05runner
heteropolymer_melt_attempt1
heteropolymer_melt_attempt1
README.TXT
README.TXT
This is a very crude attempt to create a polymer melt
consisting of 150 copies of the same polymer.
THE FORCE FIELD PARAMETERS AND CONFORMATION FOR THIS SYSTEM ARE COMPLETELY WRONG
The purpose of this example is to demonstrate one way to create a
large number of randomly generated polymers, and to use
an NPT simulation to pack them all into a small box.
(Smaller than their initial outstretched length.)
Each polymer is a random heteropolymer of length 200 monomers.
This polymer is a polymoer of PVDF and PCTFE monomers
selected randomly in a 1:3 ratio.
Again, this is not a realistic simulation of PVDV or PCTFE polymers,
Furthermore, even after the simulation is done, the arrangement of the
polymers in the box is not characteristic of a truly random polymer melt.
---- A note on size ---
This is a large system with nearly 200000 atoms.
It takes several minutes to compile this example
and (currently requiring at least 4.0 Gb of memory).
(I'm working on reducing that requirement. -Andrew 2012-9-12)
-----------------------
Instructions on how to build LAMMPS input files and
run a short simulation are provided in other README files.
step 1)
README_setup.sh
step2)
README_run.sh
consisting of 150 copies of the same polymer.
THE FORCE FIELD PARAMETERS AND CONFORMATION FOR THIS SYSTEM ARE COMPLETELY WRONG
The purpose of this example is to demonstrate one way to create a
large number of randomly generated polymers, and to use
an NPT simulation to pack them all into a small box.
(Smaller than their initial outstretched length.)
Each polymer is a random heteropolymer of length 200 monomers.
This polymer is a polymoer of PVDF and PCTFE monomers
selected randomly in a 1:3 ratio.
Again, this is not a realistic simulation of PVDV or PCTFE polymers,
Furthermore, even after the simulation is done, the arrangement of the
polymers in the box is not characteristic of a truly random polymer melt.
---- A note on size ---
This is a large system with nearly 200000 atoms.
It takes several minutes to compile this example
and (currently requiring at least 4.0 Gb of memory).
(I'm working on reducing that requirement. -Andrew 2012-9-12)
-----------------------
Instructions on how to build LAMMPS input files and
run a short simulation are provided in other README files.
step 1)
README_setup.sh
step2)
README_run.sh
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