forked from lijiext/lammps
29 lines
1.1 KiB
Plaintext
29 lines
1.1 KiB
Plaintext
# -------- REQUIREMENTS: ---------
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# 1) This example requires the "MANYBODY" package.
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# As of 2012-9, it is included by default, but this may change in the future.
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# If lammps complains of a missing pair style enter "make yes-MANYBODY"
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# into the shell before compiling lammps. For details see:
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# http://lammps.sandia.gov/doc/Section_start.html#start_3
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This is a relatively complex example containing two different types of
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molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles.
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The cyclododecane molecule uses the
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TraPPE force field for hydrocarbon chains.
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The parameters for the TraPPE force field are
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in a file named "trappe1998.lt" which should be
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located in the MOLTEMPLATE_PATH.
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(See moltemplate installation instructions.)
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The water solvent is implemented using the 3-body single-particle
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coarse-grained "mW" water model:
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Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016
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More detailed instructions on how to build LAMMPS input files and
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run a short simulation are provided in other README files.
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step 1)
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README_setup.sh
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step 2)
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README_run.sh
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