From c51298f366443ec4f993f54d2604fbf1557ace4d Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 20 Mar 2007 20:14:06 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@413 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/angle_hybrid.html | 8 ++++++++ doc/angle_hybrid.txt | 8 ++++++++ doc/dihedral_hybrid.html | 9 +++++++++ doc/dihedral_hybrid.txt | 9 +++++++++ doc/displace_atoms.html | 4 ++-- doc/displace_atoms.txt | 4 ++-- doc/improper_hybrid.html | 8 ++++++++ doc/improper_hybrid.txt | 8 ++++++++ 8 files changed, 54 insertions(+), 4 deletions(-) diff --git a/doc/angle_hybrid.html b/doc/angle_hybrid.html index dd8ef1ae66..1c346bf86d 100644 --- a/doc/angle_hybrid.html +++ b/doc/angle_hybrid.html @@ -40,6 +40,14 @@ angle type 1 to be computed with a harmonic potential with coefficients 80.0, 1.2 for K, r0. All other angle types (2-N) would be computed with a cosine potential with coefficient 50.0 for K.

+

If the angle class2 potential is one of the hybrid styles, it +requires additional BondBond and BondAngle coefficients be specified +in the data file. These lines must also have an additional "class2" +argument added after the angle type. For angle types which are +assigned to other hybrid styles, use the style name (e.g. "harmonic") +appropriate to that style. The BondBond and BondAngle coeffs for that +angle type will then be ignored. +

An angle style of none can be specified as an argument to angle_style hybrid and the corresponding angle_coeff commands, if you desire to turn off certain angle types. diff --git a/doc/angle_hybrid.txt b/doc/angle_hybrid.txt index 044a4b5187..33df13030b 100644 --- a/doc/angle_hybrid.txt +++ b/doc/angle_hybrid.txt @@ -37,6 +37,14 @@ angle type 1 to be computed with a {harmonic} potential with coefficients 80.0, 1.2 for K, r0. All other angle types (2-N) would be computed with a {cosine} potential with coefficient 50.0 for K. +If the angle {class2} potential is one of the hybrid styles, it +requires additional BondBond and BondAngle coefficients be specified +in the data file. These lines must also have an additional "class2" +argument added after the angle type. For angle types which are +assigned to other hybrid styles, use the style name (e.g. "harmonic") +appropriate to that style. The BondBond and BondAngle coeffs for that +angle type will then be ignored. + An angle style of {none} can be specified as an argument to angle_style hybrid and the corresponding angle_coeff commands, if you desire to turn off certain angle types. diff --git a/doc/dihedral_hybrid.html b/doc/dihedral_hybrid.html index 09fff4cc0b..7c8325aea9 100644 --- a/doc/dihedral_hybrid.html +++ b/doc/dihedral_hybrid.html @@ -41,6 +41,15 @@ potential with coefficients 80.0, 1.2 for K, d, n. Dihedral type 2 would be computed with a helix potential with coefficients 10.0, 10.0, 10.0 for A, B, C.

+

If the dihedral class2 potential is one of the hybrid styles, it +requires additional MiddleBondTorsion, EndBondTorsion, AngleTorsion, +AngleAngleTorsion, and BondBond13 coefficients be specified in the +data file. These lines must also have an additional "class2" argument +added after the dihedral type. For dihedral types which are assigned +to other hybrid styles, use the style name (e.g. "harmonic") +appropriate to that style. The MiddleBondTorsion, etc coeffs for that +dihedral type will then be ignored. +

A dihedral style of none can be specified as an argument to dihedral_style hybrid and the corresponding dihedral_coeff commands, if you desire to turn off certain dihedral types. diff --git a/doc/dihedral_hybrid.txt b/doc/dihedral_hybrid.txt index c5969e11f0..87e316a12d 100644 --- a/doc/dihedral_hybrid.txt +++ b/doc/dihedral_hybrid.txt @@ -38,6 +38,15 @@ potential with coefficients 80.0, 1.2 for K, d, n. Dihedral type 2 would be computed with a {helix} potential with coefficients 10.0, 10.0, 10.0 for A, B, C. +If the dihedral {class2} potential is one of the hybrid styles, it +requires additional MiddleBondTorsion, EndBondTorsion, AngleTorsion, +AngleAngleTorsion, and BondBond13 coefficients be specified in the +data file. These lines must also have an additional "class2" argument +added after the dihedral type. For dihedral types which are assigned +to other hybrid styles, use the style name (e.g. "harmonic") +appropriate to that style. The MiddleBondTorsion, etc coeffs for that +dihedral type will then be ignored. + A dihedral style of {none} can be specified as an argument to dihedral_style hybrid and the corresponding dihedral_coeff commands, if you desire to turn off certain dihedral types. diff --git a/doc/displace_atoms.html b/doc/displace_atoms.html index cc04a354c7..8b333beb3d 100644 --- a/doc/displace_atoms.html +++ b/doc/displace_atoms.html @@ -41,7 +41,7 @@ displace_atoms flow ramp x 0.0 5.0 y 2.0 20.5

Description:

-

Displace a group of atoms. This can be useful to move atoms a large +

Displace a group of atoms. This can be used to move atoms a large distance before beginning a simulation. For example, in a shear simulation, an initial strain can be imposed on the system. Or two groups of atoms can be brought into closer proximity. @@ -74,7 +74,7 @@ large distance.

This command requires inter-processor communication to migrate atoms once they have been displaced. This means that your system must be ready to perform a simulation before using this command (force fields -setup, atom masses set, etc). +are setup, atom masses are set, etc).

Related commands:

diff --git a/doc/displace_atoms.txt b/doc/displace_atoms.txt index ad12477dff..ad941edf35 100644 --- a/doc/displace_atoms.txt +++ b/doc/displace_atoms.txt @@ -33,7 +33,7 @@ displace_atoms flow ramp x 0.0 5.0 y 2.0 20.5 :pre [Description:] -Displace a group of atoms. This can be useful to move atoms a large +Displace a group of atoms. This can be used to move atoms a large distance before beginning a simulation. For example, in a shear simulation, an initial strain can be imposed on the system. Or two groups of atoms can be brought into closer proximity. @@ -66,7 +66,7 @@ large distance. This command requires inter-processor communication to migrate atoms once they have been displaced. This means that your system must be ready to perform a simulation before using this command (force fields -setup, atom masses set, etc). +are setup, atom masses are set, etc). [Related commands:] diff --git a/doc/improper_hybrid.html b/doc/improper_hybrid.html index 8b43845a8f..dc97902130 100644 --- a/doc/improper_hybrid.html +++ b/doc/improper_hybrid.html @@ -41,6 +41,14 @@ potential with coefficients 120.0, 30 for K, X0. Improper type 2 would be computed with a cvff potential with coefficients 20.0, -1, 2 for K, d, n.

+

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. +

An improper style of none can be specified as an argument to improper_style hybrid and the corresponding improper_coeff commands, if you desire to turn off certain improper types. diff --git a/doc/improper_hybrid.txt b/doc/improper_hybrid.txt index db84e51e02..3bed0c6c34 100644 --- a/doc/improper_hybrid.txt +++ b/doc/improper_hybrid.txt @@ -38,6 +38,14 @@ potential with coefficients 120.0, 30 for K, X0. Improper type 2 would be computed with a {cvff} potential with coefficients 20.0, -1, 2 for K, d, n. +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. + An improper style of {none} can be specified as an argument to improper_style hybrid and the corresponding improper_coeff commands, if you desire to turn off certain improper types.