git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12159 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -90,12 +90,13 @@ number of atoms in the system. This is not done for molecular systems
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has already been assigned.
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has already been assigned.
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</P>
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</P>
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<P>It the <I>mol</I> keyword is set to <I>yes</I>, then for every atom that is
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<P>It the <I>mol</I> keyword is set to <I>yes</I>, then for every atom that is
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deleted, all other atoms in the same molecule (i.e. with the same
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deleted, all other atoms in the same molecule (with the same molecule
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molecule ID) will also be deleted. This is a way to insure that
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ID) will also be deleted. This is not done for atoms with molecule ID
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entire molecules are deleted instead of only a subset of atoms in the
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= 0, since it is assumed to flag isolated atoms that are not part of
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molecule which will typically lead to errors because of bond, angle,
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molecules. This is a way to insure that entire molecules are deleted
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or dihedral interactions stored by remaining atoms which reference
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instead of only a subset of atoms in the molecule which will typically
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deleted atoms.
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lead to errors because of bond, angle, or dihedral interactions stored
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by remaining atoms which reference deleted atoms.
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</P>
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</P>
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<P>IMPORTANT NOTE: The molecule deletion operation in invoked after all
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<P>IMPORTANT NOTE: The molecule deletion operation in invoked after all
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individual atoms have been deleted using the rules described above for
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individual atoms have been deleted using the rules described above for
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@ -82,12 +82,13 @@ number of atoms in the system. This is not done for molecular systems
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has already been assigned.
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has already been assigned.
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It the {mol} keyword is set to {yes}, then for every atom that is
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It the {mol} keyword is set to {yes}, then for every atom that is
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deleted, all other atoms in the same molecule (i.e. with the same
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deleted, all other atoms in the same molecule (with the same molecule
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molecule ID) will also be deleted. This is a way to insure that
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ID) will also be deleted. This is not done for atoms with molecule ID
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entire molecules are deleted instead of only a subset of atoms in the
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= 0, since it is assumed to flag isolated atoms that are not part of
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molecule which will typically lead to errors because of bond, angle,
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molecules. This is a way to insure that entire molecules are deleted
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or dihedral interactions stored by remaining atoms which reference
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instead of only a subset of atoms in the molecule which will typically
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deleted atoms.
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lead to errors because of bond, angle, or dihedral interactions stored
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by remaining atoms which reference deleted atoms.
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IMPORTANT NOTE: The molecule deletion operation in invoked after all
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IMPORTANT NOTE: The molecule deletion operation in invoked after all
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individual atoms have been deleted using the rules described above for
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individual atoms have been deleted using the rules described above for
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@ -176,14 +176,15 @@ variables are current when they are evaluated between runs.
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</P>
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</P>
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<P>The <I>include</I> style with its arg <I>molecule</I> adds atoms to a group that
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<P>The <I>include</I> style with its arg <I>molecule</I> adds atoms to a group that
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have the same molecule ID as atoms already in the group. The molecule
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have the same molecule ID as atoms already in the group. The molecule
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ID = 0 is ignored in this operation, since it assumed to represent
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ID = 0 is ignored in this operation, since it is assumed to flag
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atoms that are not part of molecules. An example of where this
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isolated atoms that are not part of molecules. An example of where
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operation is useful is if the <I>region</I> style has been used previously
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this operation is useful is if the <I>region</I> style has been used
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to add atoms to a group that are within a geometric region. If
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previously to add atoms to a group that are within a geometric region.
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molecules straddle the region boundary, then atoms outside the region
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If molecules straddle the region boundary, then atoms outside the
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that are part of molecules with atoms inside the region will not be in
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region that are part of molecules with atoms inside the region will
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the group. Using the group command a 2nd time with <I>include molecule</I>
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not be in the group. Using the group command a 2nd time with <I>include
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will add those atoms that are outside the region to the group.
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molecule</I> will add those atoms that are outside the region to the
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group.
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</P>
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</P>
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<P>IMPORTANT NOTE: The <I>include molecule</I> operation is relatively
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<P>IMPORTANT NOTE: The <I>include molecule</I> operation is relatively
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expensive in a parallel sense. This is because it requires
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expensive in a parallel sense. This is because it requires
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@ -172,14 +172,15 @@ variables are current when they are evaluated between runs.
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The {include} style with its arg {molecule} adds atoms to a group that
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The {include} style with its arg {molecule} adds atoms to a group that
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have the same molecule ID as atoms already in the group. The molecule
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have the same molecule ID as atoms already in the group. The molecule
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ID = 0 is ignored in this operation, since it assumed to represent
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ID = 0 is ignored in this operation, since it is assumed to flag
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atoms that are not part of molecules. An example of where this
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isolated atoms that are not part of molecules. An example of where
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operation is useful is if the {region} style has been used previously
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this operation is useful is if the {region} style has been used
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to add atoms to a group that are within a geometric region. If
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previously to add atoms to a group that are within a geometric region.
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molecules straddle the region boundary, then atoms outside the region
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If molecules straddle the region boundary, then atoms outside the
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that are part of molecules with atoms inside the region will not be in
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region that are part of molecules with atoms inside the region will
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the group. Using the group command a 2nd time with {include molecule}
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not be in the group. Using the group command a 2nd time with {include
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will add those atoms that are outside the region to the group.
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molecule} will add those atoms that are outside the region to the
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group.
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IMPORTANT NOTE: The {include molecule} operation is relatively
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IMPORTANT NOTE: The {include molecule} operation is relatively
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expensive in a parallel sense. This is because it requires
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expensive in a parallel sense. This is because it requires
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