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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11641 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-03-18 14:59:36 +00:00
parent 3862545817
commit d0ac3fb771
4 changed files with 36 additions and 42 deletions
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25
doc/pair_zbl.html
View File

@ -37,23 +37,19 @@ energy due to a pair of atoms at a distance r_ij is given by:
</P>
<CENTER><IMG SRC = "Eqs/pair_zbl.jpg">
</CENTER>
<P>where e is the electron
charge, epsilon_0 is the electrical permittivity of vacuum, and
Z_i and Z_j are the nuclear charges of the two atoms in electron
charge units.
The switching
function S(r) is identical to that used by
<A HREF = "pair_gromacs.html">pair_style lj/gromacs</A>.
Here, the inner and outer cutoff are the same
for all pairs of atom types.
<P>where e is the electron charge, epsilon_0 is the electrical
permittivity of vacuum, and Z_i and Z_j are the nuclear charges of the
two atoms. The switching function S(r) is identical to that used by
<A HREF = "pair_gromacs.html">pair_style lj/gromacs</A>. Here, the inner and outer
cutoff are the same for all pairs of atom types.
</P>
<P>The following coefficient must be defined for each pair of atom types
via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above,
or in the LAMMPS data file.
Z can not be specified for two different atoms types.
Therefore the lists of atom types I and atom types J must match.
or in the LAMMPS data file. Z can not be specified for two different
atoms types. Therefore the lists of atom types I and atom types J
must match.
</P>
<UL><LI>Z (electron charge)
<UL><LI>Z (multiples of proton charge, e.g. 13.0 for aluminum)
</UL>
<P>Although Z must be defined for all atom type pairs I,J, it is only
stored for individual atom types, i.e. when I = J. Z is normally equal
@ -64,7 +60,8 @@ constants in the screening function depend on the unit of distance. In
the above equation they are given for units of angstroms. LAMMPS will
automatically convert these values to the distance unit of the
specified LAMMPS <A HREF = "units.html">units</A> setting. The values of Z should
always be given in units of electron charge.
always be given as multiples of a proton's charge, e.g. 29.0 for
copper.
</P>
<HR>

25
doc/pair_zbl.txt
View File

@ -33,23 +33,19 @@ energy due to a pair of atoms at a distance r_ij is given by:
:c,image(Eqs/pair_zbl.jpg)
where e is the electron
charge, epsilon_0 is the electrical permittivity of vacuum, and
Z_i and Z_j are the nuclear charges of the two atoms in electron
charge units.
The switching
function S(r) is identical to that used by
"pair_style lj/gromacs"_pair_gromacs.html.
Here, the inner and outer cutoff are the same
for all pairs of atom types.
where e is the electron charge, epsilon_0 is the electrical
permittivity of vacuum, and Z_i and Z_j are the nuclear charges of the
two atoms. The switching function S(r) is identical to that used by
"pair_style lj/gromacs"_pair_gromacs.html. Here, the inner and outer
cutoff are the same for all pairs of atom types.
The following coefficient must be defined for each pair of atom types
via the "pair_coeff"_pair_coeff.html command as in the examples above,
or in the LAMMPS data file.
Z can not be specified for two different atoms types.
Therefore the lists of atom types I and atom types J must match.
or in the LAMMPS data file. Z can not be specified for two different
atoms types. Therefore the lists of atom types I and atom types J
must match.
Z (electron charge) :ul
Z (multiples of proton charge, e.g. 13.0 for aluminum) :ul
Although Z must be defined for all atom type pairs I,J, it is only
stored for individual atom types, i.e. when I = J. Z is normally equal
@ -60,7 +56,8 @@ constants in the screening function depend on the unit of distance. In
the above equation they are given for units of angstroms. LAMMPS will
automatically convert these values to the distance unit of the
specified LAMMPS "units"_units.html setting. The values of Z should
always be given in units of electron charge.
always be given as multiples of a proton's charge, e.g. 29.0 for
copper.
:line

14
doc/units.html
View File

@ -75,7 +75,7 @@ by the number of atoms, i.e. energy/atom. This can be changed via the
<LI>temperature = Kelvin
<LI>pressure = atmospheres
<LI>dynamic viscosity = Poise
<LI>charge = multiple of electron charge (+1.0 is a proton)
<LI>charge = multiple of electron charge (1.0 is a proton)
<LI>dipole = charge*Angstroms
<LI>electric field = volts/Angstrom
<LI>density = gram/cm^dim
@ -92,7 +92,7 @@ by the number of atoms, i.e. energy/atom. This can be changed via the
<LI>temperature = Kelvin
<LI>pressure = bars
<LI>dynamic viscosity = Poise
<LI>charge = multiple of electron charge (+1.0 is a proton)
<LI>charge = multiple of electron charge (1.0 is a proton)
<LI>dipole = charge*Angstroms
<LI>electric field = volts/Angstrom
<LI>density = gram/cm^dim
@ -109,7 +109,7 @@ by the number of atoms, i.e. energy/atom. This can be changed via the
<LI>temperature = Kelvin
<LI>pressure = Pascals
<LI>dynamic viscosity = Pascal*second
<LI>charge = Coulombs
<LI>charge = Coulombs (1.6021765e-19 is a proton)
<LI>dipole = Coulombs*meters
<LI>electric field = volts/meter
<LI>density = kilograms/meter^dim
@ -126,7 +126,7 @@ by the number of atoms, i.e. energy/atom. This can be changed via the
<LI>temperature = Kelvin
<LI>pressure = dyne/cm^2 or barye = 1.0e-6 bars
<LI>dynamic viscosity = Poise
<LI>charge = statcoulombs or esu
<LI>charge = statcoulombs or esu (4.8032044e-10 is a proton)
<LI>dipole = statcoul-cm = 10^18 debye
<LI>electric field = statvolt/cm or dyne/esu
<LI>density = grams/cm^dim
@ -141,7 +141,7 @@ by the number of atoms, i.e. energy/atom. This can be changed via the
<LI>force = Hartrees/Bohr
<LI>temperature = Kelvin
<LI>pressure = Pascals
<LI>charge = multiple of electron charge (+1.0 is a proton)
<LI>charge = multiple of electron charge (1.0 is a proton)
<LI>dipole moment = Debye
<LI>electric field = volts/cm
</UL>
@ -157,7 +157,7 @@ by the number of atoms, i.e. energy/atom. This can be changed via the
<LI>temperature = Kelvin
<LI>pressure = picogram/(micrometer-microsecond^2)
<LI>dynamic viscosity = picogram/(micrometer-microsecond)
<LI>charge = picocoulombs
<LI>charge = picocoulombs (1.6021765e-7 is a proton)
<LI>dipole = picocoulomb-micrometer
<LI>electric field = volt/micrometer
<LI>density = picograms/micrometer^dim
@ -174,7 +174,7 @@ by the number of atoms, i.e. energy/atom. This can be changed via the
<LI>temperature = Kelvin
<LI>pressure = attogram/(nanometer-nanosecond^2)
<LI>dynamic viscosity = attogram/(nanometer-nanosecond)
<LI>charge = multiple of electron charge (+1.0 is a proton)
<LI>charge = multiple of electron charge (1.0 is a proton)
<LI>dipole = charge-nanometer
<LI>electric field = volt/nanometer
<LI>density = attograms/nanometer^dim

14
doc/units.txt
View File

@ -72,7 +72,7 @@ torque = Kcal/mole
temperature = Kelvin
pressure = atmospheres
dynamic viscosity = Poise
charge = multiple of electron charge (+1.0 is a proton)
charge = multiple of electron charge (1.0 is a proton)
dipole = charge*Angstroms
electric field = volts/Angstrom
density = gram/cm^dim :ul
@ -89,7 +89,7 @@ torque = eV
temperature = Kelvin
pressure = bars
dynamic viscosity = Poise
charge = multiple of electron charge (+1.0 is a proton)
charge = multiple of electron charge (1.0 is a proton)
dipole = charge*Angstroms
electric field = volts/Angstrom
density = gram/cm^dim :ul
@ -106,7 +106,7 @@ torque = Newton-meters
temperature = Kelvin
pressure = Pascals
dynamic viscosity = Pascal*second
charge = Coulombs
charge = Coulombs (1.6021765e-19 is a proton)
dipole = Coulombs*meters
electric field = volts/meter
density = kilograms/meter^dim :ul
@ -123,7 +123,7 @@ torque = dyne-centimeters
temperature = Kelvin
pressure = dyne/cm^2 or barye = 1.0e-6 bars
dynamic viscosity = Poise
charge = statcoulombs or esu
charge = statcoulombs or esu (4.8032044e-10 is a proton)
dipole = statcoul-cm = 10^18 debye
electric field = statvolt/cm or dyne/esu
density = grams/cm^dim :ul
@ -138,7 +138,7 @@ velocity = Bohr/atomic time units \[1.03275e-15 seconds\]
force = Hartrees/Bohr
temperature = Kelvin
pressure = Pascals
charge = multiple of electron charge (+1.0 is a proton)
charge = multiple of electron charge (1.0 is a proton)
dipole moment = Debye
electric field = volts/cm :ul
@ -154,7 +154,7 @@ torque = picogram-micrometer^2/microsecond^2
temperature = Kelvin
pressure = picogram/(micrometer-microsecond^2)
dynamic viscosity = picogram/(micrometer-microsecond)
charge = picocoulombs
charge = picocoulombs (1.6021765e-7 is a proton)
dipole = picocoulomb-micrometer
electric field = volt/micrometer
density = picograms/micrometer^dim :ul
@ -171,7 +171,7 @@ torque = attogram-nanometer^2/nanosecond^2
temperature = Kelvin
pressure = attogram/(nanometer-nanosecond^2)
dynamic viscosity = attogram/(nanometer-nanosecond)
charge = multiple of electron charge (+1.0 is a proton)
charge = multiple of electron charge (1.0 is a proton)
dipole = charge-nanometer
electric field = volt/nanometer
density = attograms/nanometer^dim :ul