diff --git a/doc/src/dihedral_hybrid.rst b/doc/src/dihedral_hybrid.rst index add0d4d282..998a752275 100644 --- a/doc/src/dihedral_hybrid.rst +++ b/doc/src/dihedral_hybrid.rst @@ -57,7 +57,7 @@ If *class2* is one of the dihedral hybrid styles, the same rule holds for specifying additional AngleTorsion (and EndBondTorsion, etc) coefficients either via the input script or in the data file. I.e. *class2* must be added to each line after the dihedral type. For -lines in the AngleTorsion (or EndBondTorsion, etc) section of the data +lines in the AngleTorsion (or EndBondTorsion, etc) Coeffs section of the data file for dihedral types that are not *class2*, you must use an dihedral style of *skip* as a placeholder, e.g. diff --git a/doc/src/improper_hybrid.rst b/doc/src/improper_hybrid.rst index cc26e14ce5..7c070d2e9c 100644 --- a/doc/src/improper_hybrid.rst +++ b/doc/src/improper_hybrid.rst @@ -40,13 +40,38 @@ potential with coefficients 120.0, 30 for :math:`K`, :math:`\chi_0`. Improper type 2 would be computed with a *cvff* potential with coefficients 20.0, -1, 2 for K, d, and n, respectively. -If the improper *class2* potential is one of the hybrid styles, it -requires additional AngleAngle coefficients be specified in the data -file. These lines must also have an additional "class2" argument -added after the improper type. For improper types which are assigned -to other hybrid styles, use the style name (e.g. "harmonic") -appropriate to that style. The AngleAngle coeffs for that improper -type will then be ignored. +If improper coefficients are specified in the data file read via the +:doc:`read_data ` command, then the same rule applies. +E.g. "harmonic" or "cvff", must be added after the improper type, for +each line in the "Improper Coeffs" section, e.g. + +.. parsed-literal:: + + Improper Coeffs + + 1 harmonic 120.0 30 + 2 cvff 20.0 -1 2 + ... + +If *class2* is one of the improper hybrid styles, the same rule holds +for specifying additional AngleAngle coefficients either via the input +script or in the data file. I.e. *class2* must be added to each line +after the improper type. For +lines in the AngleAngle Coeffs section of the data +file for dihedral types that are not *class2*, you must use an +improper style of *skip* as a placeholder, e.g. + +.. parsed-literal:: + + AngleAngle Coeffs + + 1 skip + 2 class2 0.0 0.0 0.0 115.06 130.01 115.06 + ... + +Note that it is not necessary to use the improper style *skip* in the +input script, since AngleAngle coefficients +need not be specified at all for improper types that are not *class2*. An improper style of *none* can be specified as the second argument to the improper_coeff command, if you desire to turn off certain improper