Note that defining 4 atoms to interact in this way, does not mean that -bonds necessarily exist between I-J, J-K, or K-L, as they would in a -linear dihedral. +
Since atom J is the atom of symmetry, normally the bonds J-I, J-K, J-L +would exist for an improper to be defined between the 4 atoms, but +this is not required.
See (Sun) for a description of the COMPASS class2 force field.
diff --git a/doc/improper_class2.txt b/doc/improper_class2.txt index ed211de0e7..e7742046cf 100644 --- a/doc/improper_class2.txt +++ b/doc/improper_class2.txt @@ -41,9 +41,9 @@ theta2, theta3 are the equilibrium positions of those angles. Again, atom J (the 2nd atom in the quadruplet) is the atom of symmetry in the theta angles, since it is always the center atom. -Note that defining 4 atoms to interact in this way, does not mean that -bonds necessarily exist between I-J, J-K, or K-L, as they would in a -linear dihedral. +Since atom J is the atom of symmetry, normally the bonds J-I, J-K, J-L +would exist for an improper to be defined between the 4 atoms, but +this is not required. See "(Sun)"_#Sun for a description of the COMPASS class2 force field. diff --git a/doc/improper_cvff.html b/doc/improper_cvff.html index 665b3969fd..dedef21f2e 100644 --- a/doc/improper_cvff.html +++ b/doc/improper_cvff.html @@ -40,7 +40,8 @@ the other 3 atoms.Note that defining 4 atoms to interact in this way, does not mean that bonds necessarily exist between I-J, J-K, or K-L, as they would in a -linear dihedral. +linear dihedral. Normally, the bonds I-J, I-K, I-L would exist for an +improper to be defined between the 4 atoms.
The following coefficients must be defined for each improper type via the improper_coeff command as in the example diff --git a/doc/improper_cvff.txt b/doc/improper_cvff.txt index 6e4d0673cd..b58dd83382 100644 --- a/doc/improper_cvff.txt +++ b/doc/improper_cvff.txt @@ -37,7 +37,8 @@ the other 3 atoms. Note that defining 4 atoms to interact in this way, does not mean that bonds necessarily exist between I-J, J-K, or K-L, as they would in a -linear dihedral. +linear dihedral. Normally, the bonds I-J, I-K, I-L would exist for an +improper to be defined between the 4 atoms. The following coefficients must be defined for each improper type via the "improper_coeff"_improper_coeff.html command as in the example diff --git a/doc/improper_harmonic.html b/doc/improper_harmonic.html index bf4e0c06f2..5d3604c10d 100644 --- a/doc/improper_harmonic.html +++ b/doc/improper_harmonic.html @@ -38,12 +38,14 @@ is with respect to the other 3 atoms.
Note that defining 4 atoms to interact in this way, does not mean that bonds necessarily exist between I-J, J-K, or K-L, as they would in a -linear dihedral. +linear dihedral. Normally, the bonds I-J, I-K, I-L would exist for an +improper to be defined between the 4 atoms.
-The following coefficients must be defined for each improper type via the -improper_coeff command as in the example above, or in -the data file or restart files read by the read_data -or read_restart commands: +
The following coefficients must be defined for each improper type via +the improper_coeff command as in the example +above, or in the data file or restart files read by the +read_data or read_restart +commands: