forked from lijiext/lammps
update and clarify the choice of atom ids for angle style dipole (which is not really an angle potential)
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@ -96,16 +96,17 @@ USER-MISC package. See the "Making LAMMPS"_Section_start.html#start_2_3
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section for more info on packages.
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NOTE: In the "Angles" section of the data file, the atom ID 'j'
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corresponding to the dipole to restrain must come before the atom ID
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of the reference atom 'i'. A third atom ID 'k' must also be provided,
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although 'k' is just a 'dummy' atom which can be any atom; it may be
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useful to choose a convention (e.g., 'k'='i') and adhere to it. For
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example, if ID=1 for the dipolar atom to restrain, and ID=2 for the
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reference atom, the corresponding line in the "Angles" section of the
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data file would read: X X 1 2 2
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defining the direction of the dipole vector to restrain must come
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before the atom ID of the reference atom 'i'. A third atom ID 'k' must
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also be provided to comply with the requirement of a valid angle
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definition. This atom ID k should be chosen to be that of an atom
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bonded to atom 'i' to avoid errors with "lost angle atoms" when running
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in parallel. Since the LAMMPS code checks for valid angle definitions,
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cannot use the same atom ID of either 'i' or 'j' (this was allowed
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and recommended with older LAMMPS versions).
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The "newton" command for intramolecular interactions must be "on"
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(which is the default).
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(which is the default except when using some accelerator packages).
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This angle style should not be used with SHAKE.
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