+Syntax: +
+angle_style fourier ++
Examples: +
+angle_style fourier +angle_coeff 75.0 1.0 1.0 1.0 +
+Description: +
+The fourier angle style uses the potential +
+
+The following coefficients must be defined for each angle type via the +angle_coeff command as in the example above, or in +the data file or restart files read by the read_data +or read_restart commands: +
+Restrictions: +
+This angle style can only be used if LAMMPS was built with the +USER_MISC package. See the Making LAMMPS +section for more info on packages. +
+Related commands: +
+ +Default: none +
+ diff --git a/doc/angle_fourier.txt b/doc/angle_fourier.txt new file mode 100644 index 0000000000..42c7c2b1c4 --- /dev/null +++ b/doc/angle_fourier.txt @@ -0,0 +1,48 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +angle_style fourier command :h3 + +[Syntax:] + +angle_style fourier :pre + +[Examples:] + +angle_style fourier +angle_coeff 75.0 1.0 1.0 1.0 + +[Description:] + +The {fourier} angle style uses the potential + +:c,image(Eqs/angle_fourier.jpg) + +The following coefficients must be defined for each angle type via the +"angle_coeff"_angle_coeff.html command as in the example above, or in +the data file or restart files read by the "read_data"_read_data.html +or "read_restart"_read_restart.html commands: + +K (energy) +C0 (real) +C1 (real) +C2 (real) :ul + +:line + +[Restrictions:] + +This angle style can only be used if LAMMPS was built with the +USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3 +section for more info on packages. + +[Related commands:] + +"angle_coeff"_angle_coeff.html + +[Default:] none diff --git a/doc/angle_fourier_simple.html b/doc/angle_fourier_simple.html new file mode 100644 index 0000000000..04740b6dd2 --- /dev/null +++ b/doc/angle_fourier_simple.html @@ -0,0 +1,52 @@ + +Syntax: +
+angle_style fourier/simple ++
Examples: +
+angle_style fourier/simple +angle_coeff 100.0 -1.0 1.0 +
+Description: +
+The fourier/simple angle style uses the potential +
+
+The following coefficients must be defined for each angle type via the +angle_coeff command as in the example above, or in +the data file or restart files read by the read_data +or read_restart commands: +
+Restrictions: +
+This angle style can only be used if LAMMPS was built with the +USER_MISC package. See the Making LAMMPS +section for more info on packages. +
+Related commands: +
+ +Default: none +
+ diff --git a/doc/angle_fourier_simple.txt b/doc/angle_fourier_simple.txt new file mode 100644 index 0000000000..ce3fb22164 --- /dev/null +++ b/doc/angle_fourier_simple.txt @@ -0,0 +1,47 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +angle_style fourier/simple command :h3 + +[Syntax:] + +angle_style fourier/simple :pre + +[Examples:] + +angle_style fourier/simple +angle_coeff 100.0 -1.0 1.0 + +[Description:] + +The {fourier/simple} angle style uses the potential + +:c,image(Eqs/angle_fourier_simple.jpg) + +The following coefficients must be defined for each angle type via the +"angle_coeff"_angle_coeff.html command as in the example above, or in +the data file or restart files read by the "read_data"_read_data.html +or "read_restart"_read_restart.html commands: + +K (energy) +c (real) +n (real) :ul + +:line + +[Restrictions:] + +This angle style can only be used if LAMMPS was built with the +USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3 +section for more info on packages. + +[Related commands:] + +"angle_coeff"_angle_coeff.html + +[Default:] none diff --git a/doc/angle_quartic.html b/doc/angle_quartic.html new file mode 100644 index 0000000000..3d75b53f50 --- /dev/null +++ b/doc/angle_quartic.html @@ -0,0 +1,59 @@ + +Syntax: +
+angle_style quartic ++
Examples: +
+angle_style quartic +angle_coeff 1 129.1948 56.8726 -25.9442 -14.2221 ++
Description: +
+The quartic angle style uses the potential +
+
+where theta0 is the equilibrium value of the angle, and K is a +prefactor. Note that the usual 1/2 factor is included in K. +
+The following coefficients must be defined for each angle type via the +angle_coeff command as in the example above, or in +the data file or restart files read by the read_data +or read_restart commands: +
+Theta0 is specified in degrees, but LAMMPS converts it to radians +internally; hence the units of K are in energy/radian^2. +
+Restrictions: +
+This angle style can only be used if LAMMPS was built with the +USER_MISC package. See the Making LAMMPS +section for more info on packages. +
+Related commands: +
+ +Default: none +
+ diff --git a/doc/angle_quartic.txt b/doc/angle_quartic.txt new file mode 100644 index 0000000000..92cabe6a66 --- /dev/null +++ b/doc/angle_quartic.txt @@ -0,0 +1,54 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +angle_style quartic command :h3 + +[Syntax:] + +angle_style quartic :pre + +[Examples:] + +angle_style quartic +angle_coeff 1 129.1948 56.8726 -25.9442 -14.2221 :pre + +[Description:] + +The {quartic} angle style uses the potential + +:c,image(Eqs/angle_quartic.jpg) + +where theta0 is the equilibrium value of the angle, and K is a +prefactor. Note that the usual 1/2 factor is included in K. + +The following coefficients must be defined for each angle type via the +"angle_coeff"_angle_coeff.html command as in the example above, or in +the data file or restart files read by the "read_data"_read_data.html +or "read_restart"_read_restart.html commands: + +theta0 (degrees) +K2 (energy/radian^2) +K3 (energy/radian^3) +K4 (energy/radian^4) :ul + +Theta0 is specified in degrees, but LAMMPS converts it to radians +internally; hence the units of K are in energy/radian^2. + +:line + +[Restrictions:] + +This angle style can only be used if LAMMPS was built with the +USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3 +section for more info on packages. + +[Related commands:] + +"angle_coeff"_angle_coeff.html + +[Default:] none diff --git a/doc/dihedral_fourier.html b/doc/dihedral_fourier.html new file mode 100644 index 0000000000..f2c4ace1fb --- /dev/null +++ b/doc/dihedral_fourier.html @@ -0,0 +1,57 @@ + +Syntax: +
+dihedral_style fourier ++
Examples: +
+dihedral_style fourier +dihedral_coeff 3 -0.846200 3 0 7.578800 1 0 0.138000 2 -180 ++
Description: +
+The fourier dihedral style uses the potential: +
+
+The following coefficients must be defined for each dihedral type via the +dihedral_coeff command as in the example above, or in +the data file or restart files read by the read_data +or read_restart commands: +
+m (integer >=1) +K1 (energy) +n1 (integer >= 0) +d1 (integer value of degrees) +.... +Km (energy) +nm (integer >= 0) +dm (integer value of degrees) +
+Restrictions: +
+This angle style can only be used if LAMMPS was built with the +USER_MISC package. See the Making LAMMPS +section for more info on packages. +
+Related commands: +
+ +Default: none +
+ diff --git a/doc/dihedral_fourier.txt b/doc/dihedral_fourier.txt new file mode 100644 index 0000000000..0473661ad9 --- /dev/null +++ b/doc/dihedral_fourier.txt @@ -0,0 +1,53 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +dihedral_style fourier command :h3 + +[Syntax:] + +dihedral_style fourier :pre + +[Examples:] + +dihedral_style fourier +dihedral_coeff 3 -0.846200 3 0 7.578800 1 0 0.138000 2 -180 :pre + +[Description:] + +The {fourier} dihedral style uses the potential: + +:c,image(Eqs/dihedral_fourier.jpg) + +The following coefficients must be defined for each dihedral type via the +"dihedral_coeff"_dihedral_coeff.html command as in the example above, or in +the data file or restart files read by the "read_data"_read_data.html +or "read_restart"_read_restart.html commands: + +m (integer >=1) +K1 (energy) +n1 (integer >= 0) +d1 (integer value of degrees) +.... +Km (energy) +nm (integer >= 0) +dm (integer value of degrees) + +:line + +[Restrictions:] + +This angle style can only be used if LAMMPS was built with the +USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3 +section for more info on packages. + +[Related commands:] + +"dihedral_coeff"_dihedral_coeff.html + +[Default:] none + diff --git a/doc/dihedral_nharmonic.html b/doc/dihedral_nharmonic.html new file mode 100644 index 0000000000..fcb6821d50 --- /dev/null +++ b/doc/dihedral_nharmonic.html @@ -0,0 +1,54 @@ + +Syntax: +
+dihedral_style nharmonic ++
Examples: +
+dihedral_style nharmonic +dihedral_coeff 3 10.0 20.0 30.0 ++
Description: +
+The nharmonic dihedral style uses the potential: +
+
+The following coefficients must be defined for each dihedral type via the +dihedral_coeff command as in the example above, or in +the data file or restart files read by the read_data +or read_restart commands: +
+Restrictions: +
+This angle style can only be used if LAMMPS was built with the +USER_MISC package. See the Making LAMMPS +section for more info on packages. +
+Related commands: +
+ +Default: none +
+ diff --git a/doc/dihedral_nharmonic.txt b/doc/dihedral_nharmonic.txt new file mode 100644 index 0000000000..df3a91c866 --- /dev/null +++ b/doc/dihedral_nharmonic.txt @@ -0,0 +1,49 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +dihedral_style nharmonic command :h3 + +[Syntax:] + +dihedral_style nharmonic :pre + +[Examples:] + +dihedral_style nharmonic +dihedral_coeff 3 10.0 20.0 30.0 :pre + +[Description:] + +The {nharmonic} dihedral style uses the potential: + +:c,image(Eqs/dihedral_nharmonic.jpg) + +The following coefficients must be defined for each dihedral type via the +"dihedral_coeff"_dihedral_coeff.html command as in the example above, or in +the data file or restart files read by the "read_data"_read_data.html +or "read_restart"_read_restart.html commands: + +n (integer >=1) +A1 (energy) +A2 (energy) +... +An (energy) :ul + +:line + +[Restrictions:] + +This angle style can only be used if LAMMPS was built with the +USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3 +section for more info on packages. + +[Related commands:] + +"dihedral_coeff"_dihedral_coeff.html + +[Default:] none diff --git a/doc/dihedral_quadratic.html b/doc/dihedral_quadratic.html new file mode 100644 index 0000000000..07790710fe --- /dev/null +++ b/doc/dihedral_quadratic.html @@ -0,0 +1,53 @@ + +Syntax: +
+dihedral_style quadratic ++
Examples: +
+dihedral_style quadratic +dihedral_coeff 100.0 80.0 ++
Description: +
+The quadratic dihedral style uses the potential: +
+
+This dihedral potential can be used to keep a dihedral in a predefined value. +
+The following coefficients must be defined for each dihedral type via the +dihedral_coeff command as in the example above, or in +the data file or restart files read by the read_data +or read_restart commands: +
+K (energy) +phi0 (degrees) +
+Restrictions: +
+This angle style can only be used if LAMMPS was built with the +USER_MISC package. See the Making LAMMPS +section for more info on packages. +
+Related commands: +
+ +Default: none +
+ diff --git a/doc/dihedral_quadratic.txt b/doc/dihedral_quadratic.txt new file mode 100644 index 0000000000..339683cafa --- /dev/null +++ b/doc/dihedral_quadratic.txt @@ -0,0 +1,49 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +dihedral_style quadratic command :h3 + +[Syntax:] + +dihedral_style quadratic :pre + +[Examples:] + +dihedral_style quadratic +dihedral_coeff 100.0 80.0 :pre + +[Description:] + +The {quadratic} dihedral style uses the potential: + +:c,image(Eqs/dihedral_quadratic.jpg) + +This dihedral potential can be used to keep a dihedral in a predefined value. + +The following coefficients must be defined for each dihedral type via the +"dihedral_coeff"_dihedral_coeff.html command as in the example above, or in +the data file or restart files read by the "read_data"_read_data.html +or "read_restart"_read_restart.html commands: + +K (energy) +phi0 (degrees) + +:line + +[Restrictions:] + +This angle style can only be used if LAMMPS was built with the +USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3 +section for more info on packages. + +[Related commands:] + +"dihedral_coeff"_dihedral_coeff.html + +[Default:] none + diff --git a/doc/improper_fourier.html b/doc/improper_fourier.html new file mode 100644 index 0000000000..701eb57aea --- /dev/null +++ b/doc/improper_fourier.html @@ -0,0 +1,69 @@ + +Syntax: +
+improper_style fourier ++
Examples: +
+improper_style fourier +improper_coeff 1 100.0 180.0 ++
Description: +
+The fourier improper style uses the following potential: +
+
+where K is the force constant and omega is the angle between the IL +axis and the IJK plane: +
+
+If all parameter (see bellow) is not zero, the all the three possible angles will taken in account. +
+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: +
+Restrictions: +
+This angle style can only be used if LAMMPS was built with the +USER_MISC package. See the Making LAMMPS +section for more info on packages. +
+Related commands: +
+ +Default: none +
+(Mayo) Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909 +(1990), +
+ diff --git a/doc/improper_fourier.txt b/doc/improper_fourier.txt new file mode 100644 index 0000000000..e0161c26f3 --- /dev/null +++ b/doc/improper_fourier.txt @@ -0,0 +1,63 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +improper_style fourier command :h3 + +[Syntax:] + +improper_style fourier :pre + +[Examples:] + +improper_style fourier +improper_coeff 1 100.0 180.0 :pre + +[Description:] + +The {fourier} improper style uses the following potential: + +:c,image(Eqs/improper_fourier.jpg) + +where K is the force constant and omega is the angle between the IL +axis and the IJK plane: + +:c,image(Eqs/umbrella.jpg) + +If all parameter (see bellow) is not zero, the all the three possible angles will taken in account. + +The following coefficients must be defined for each improper type via +the "improper_coeff"_improper_coeff.html command as in the example +above, or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands: + +K (energy) +C0 (real) +C1 (real) +C2 (real) +all (integer >= 0) :ul + +:line + +[Restrictions:] + +This angle style can only be used if LAMMPS was built with the +USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3 +section for more info on packages. + +[Related commands:] + +"improper_coeff"_improper_coeff.html + +[Default:] none + +:line + +:link(Mayo) +[(Mayo)] Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909 +(1990),