Loading doc/compute_atom_molecute.html +6 −9 Original line number Diff line number Diff line Loading @@ -34,8 +34,7 @@ <P><B>Examples:</B> </P> <PRE>compute 1 all atom/molecule c_ke c_pe </PRE> <PRE>compute 1 top atom/molecule v_myFormula c_stress<B>3</B> compute 1 top atom/molecule v_myFormula c_stress<B>3</B> </PRE> <P><B>Description:</B> </P> Loading @@ -54,13 +53,11 @@ they return. For example, if a compute is used as an input which generates a per-atom vector, it will generate values of 0.0 for atoms that are not in the group specified for that compute. </P> <P>The ordering of per-molecule quantities produced by this compute are <P>The ordering of per-molecule quantities produced by this compute is consistent with the ordering produced by other compute commands that generate per-molecule datums. Let Nmolecules be the number of molecules for which a result is calculated. If not all molecules have atoms in the group, then the molecule with the lowest ID is the first of the Nmolecules. The next lowest ID is the second, etc, up to Nmolecules. generate per-molecule datums. Conceptually, them molecule IDs will be in ascending order for any molecule with one or more of its atoms in the specified group. </P> <P>If an input begins with "c_", a compute ID must follow which has been previously defined in the input script and which generates per-atom Loading doc/compute_atom_molecute.txt +4 −6 Original line number Diff line number Diff line Loading @@ -45,13 +45,11 @@ they return. For example, if a compute is used as an input which generates a per-atom vector, it will generate values of 0.0 for atoms that are not in the group specified for that compute. The ordering of per-molecule quantities produced by this compute are The ordering of per-molecule quantities produced by this compute is consistent with the ordering produced by other compute commands that generate per-molecule datums. Let Nmolecules be the number of molecules for which a result is calculated. If not all molecules have atoms in the group, then the molecule with the lowest ID is the first of the Nmolecules. The next lowest ID is the second, etc, up to Nmolecules. generate per-molecule datums. Conceptually, them molecule IDs will be in ascending order for any molecule with one or more of its atoms in the specified group. If an input begins with "c_", a compute ID must follow which has been previously defined in the input script and which generates per-atom Loading doc/compute_com_molecule.html +5 −4 Original line number Diff line number Diff line Loading @@ -35,10 +35,11 @@ however this is not required. LAMMPS will warn you if this is not the case. Only atoms in the group contribute to the center-of-mass calculation for the molecule. </P> <P>Let Nmolecules be the number of molecules for which the center-of-mass is calculated. If not all molecules have atoms in the group, then the molecule with the lowest ID is the first of the Nmolecules. The next lowest ID is the second, etc, up to Nmolecules. <P>The ordering of per-molecule quantities produced by this compute is consistent with the ordering produced by other compute commands that generate per-molecule datums. Conceptually, them molecule IDs will be in ascending order for any molecule with one or more of its atoms in the specified group. </P> <P>IMPORTANT NOTE: The coordinates of an atom contribute to the molecule's center-of-mass in "unwrapped" form, by using the image Loading doc/compute_com_molecule.txt +5 −4 Original line number Diff line number Diff line Loading @@ -32,10 +32,11 @@ however this is not required. LAMMPS will warn you if this is not the case. Only atoms in the group contribute to the center-of-mass calculation for the molecule. Let Nmolecules be the number of molecules for which the center-of-mass is calculated. If not all molecules have atoms in the group, then the molecule with the lowest ID is the first of the Nmolecules. The next lowest ID is the second, etc, up to Nmolecules. The ordering of per-molecule quantities produced by this compute is consistent with the ordering produced by other compute commands that generate per-molecule datums. Conceptually, them molecule IDs will be in ascending order for any molecule with one or more of its atoms in the specified group. IMPORTANT NOTE: The coordinates of an atom contribute to the molecule's center-of-mass in "unwrapped" form, by using the image Loading doc/compute_gyration_molecule.html +5 −4 Original line number Diff line number Diff line Loading @@ -43,10 +43,11 @@ should be in the group, however this is not required. LAMMPS will warn you if this is not the case. Only atoms in the group contribute to the Rg calculation for the molecule. </P> <P>Let Nmolecules be the number of molecules for which Rg is calculated. If not all molecules have atoms in the group, then the molecule with the lowest ID is the first of the Nmolecules. The next lowest ID is the second, etc, up to Nmolecules. <P>The ordering of per-molecule quantities produced by this compute is consistent with the ordering produced by other compute commands that generate per-molecule datums. Conceptually, them molecule IDs will be in ascending order for any molecule with one or more of its atoms in the specified group. </P> <P>IMPORTANT NOTE: The coordinates of an atom contribute to Rg in "unwrapped" form, by using the image flags associated with each atom. Loading Loading
doc/compute_atom_molecute.html +6 −9 Original line number Diff line number Diff line Loading @@ -34,8 +34,7 @@ <P><B>Examples:</B> </P> <PRE>compute 1 all atom/molecule c_ke c_pe </PRE> <PRE>compute 1 top atom/molecule v_myFormula c_stress<B>3</B> compute 1 top atom/molecule v_myFormula c_stress<B>3</B> </PRE> <P><B>Description:</B> </P> Loading @@ -54,13 +53,11 @@ they return. For example, if a compute is used as an input which generates a per-atom vector, it will generate values of 0.0 for atoms that are not in the group specified for that compute. </P> <P>The ordering of per-molecule quantities produced by this compute are <P>The ordering of per-molecule quantities produced by this compute is consistent with the ordering produced by other compute commands that generate per-molecule datums. Let Nmolecules be the number of molecules for which a result is calculated. If not all molecules have atoms in the group, then the molecule with the lowest ID is the first of the Nmolecules. The next lowest ID is the second, etc, up to Nmolecules. generate per-molecule datums. Conceptually, them molecule IDs will be in ascending order for any molecule with one or more of its atoms in the specified group. </P> <P>If an input begins with "c_", a compute ID must follow which has been previously defined in the input script and which generates per-atom Loading
doc/compute_atom_molecute.txt +4 −6 Original line number Diff line number Diff line Loading @@ -45,13 +45,11 @@ they return. For example, if a compute is used as an input which generates a per-atom vector, it will generate values of 0.0 for atoms that are not in the group specified for that compute. The ordering of per-molecule quantities produced by this compute are The ordering of per-molecule quantities produced by this compute is consistent with the ordering produced by other compute commands that generate per-molecule datums. Let Nmolecules be the number of molecules for which a result is calculated. If not all molecules have atoms in the group, then the molecule with the lowest ID is the first of the Nmolecules. The next lowest ID is the second, etc, up to Nmolecules. generate per-molecule datums. Conceptually, them molecule IDs will be in ascending order for any molecule with one or more of its atoms in the specified group. If an input begins with "c_", a compute ID must follow which has been previously defined in the input script and which generates per-atom Loading
doc/compute_com_molecule.html +5 −4 Original line number Diff line number Diff line Loading @@ -35,10 +35,11 @@ however this is not required. LAMMPS will warn you if this is not the case. Only atoms in the group contribute to the center-of-mass calculation for the molecule. </P> <P>Let Nmolecules be the number of molecules for which the center-of-mass is calculated. If not all molecules have atoms in the group, then the molecule with the lowest ID is the first of the Nmolecules. The next lowest ID is the second, etc, up to Nmolecules. <P>The ordering of per-molecule quantities produced by this compute is consistent with the ordering produced by other compute commands that generate per-molecule datums. Conceptually, them molecule IDs will be in ascending order for any molecule with one or more of its atoms in the specified group. </P> <P>IMPORTANT NOTE: The coordinates of an atom contribute to the molecule's center-of-mass in "unwrapped" form, by using the image Loading
doc/compute_com_molecule.txt +5 −4 Original line number Diff line number Diff line Loading @@ -32,10 +32,11 @@ however this is not required. LAMMPS will warn you if this is not the case. Only atoms in the group contribute to the center-of-mass calculation for the molecule. Let Nmolecules be the number of molecules for which the center-of-mass is calculated. If not all molecules have atoms in the group, then the molecule with the lowest ID is the first of the Nmolecules. The next lowest ID is the second, etc, up to Nmolecules. The ordering of per-molecule quantities produced by this compute is consistent with the ordering produced by other compute commands that generate per-molecule datums. Conceptually, them molecule IDs will be in ascending order for any molecule with one or more of its atoms in the specified group. IMPORTANT NOTE: The coordinates of an atom contribute to the molecule's center-of-mass in "unwrapped" form, by using the image Loading
doc/compute_gyration_molecule.html +5 −4 Original line number Diff line number Diff line Loading @@ -43,10 +43,11 @@ should be in the group, however this is not required. LAMMPS will warn you if this is not the case. Only atoms in the group contribute to the Rg calculation for the molecule. </P> <P>Let Nmolecules be the number of molecules for which Rg is calculated. If not all molecules have atoms in the group, then the molecule with the lowest ID is the first of the Nmolecules. The next lowest ID is the second, etc, up to Nmolecules. <P>The ordering of per-molecule quantities produced by this compute is consistent with the ordering produced by other compute commands that generate per-molecule datums. Conceptually, them molecule IDs will be in ascending order for any molecule with one or more of its atoms in the specified group. </P> <P>IMPORTANT NOTE: The coordinates of an atom contribute to Rg in "unwrapped" form, by using the image flags associated with each atom. Loading
