Loading doc/units.html +12 −9 Original line number Diff line number Diff line Loading @@ -30,15 +30,20 @@ and data file, as well as quantities output to the screen, log file, and dump files. Typically, this command is used at the very beginning of an input script. </P> <P>For real and metallic units, LAMMPS uses physical constants from <P>For <I>real</I> and <I>metal</I> units, LAMMPS uses physical constants from www.physics.nist.gov. For the definition of Kcal in real units, LAMMPS uses the thermochemical calorie = 4.184 J. </P> <P>For style <I>lj</I>, all quantities are unitless. The formula relating the reduced or unitless quantity (with an asterisk) to the same quantity with units is also given: <P>For style <I>lj</I>, all quantities are unitless. Without loss of generality, LAMMPS sets the fundamental quantities mass, sigma, epsilon, and the Boltzmann constant = 1. The masses, distances, energies you specify are multiples of these fundamental values. The formulas relating the reduced or unitless quantity (with an asterisk) to the same quantity with units is also given. Thus you can use the mass & sigma & epsilon values for a specific material and convert the results from a unitless LJ simulation into physical quantities. </P> <UL><LI>m (mass) = epsilon = sigma = tau = Boltzmann constant = 1 <UL><LI>mass = mass or m <LI>distance = sigma, where x* = x / sigma <LI>time = tau, where tau = t* = t (Kb T / m / sigma^2)^1/2 <LI>energy = epsilon, where E* = E / epsilon Loading @@ -53,8 +58,7 @@ with units is also given: </UL> <P>For style <I>real</I>, these are the units: </P> <UL><LI>Boltzmann constant = 0.0019872067 Kcal/mole per degree K <LI>mass = grams/mole <UL><LI>mass = grams/mole <LI>distance = Angstroms <LI>time = femtoseconds <LI>energy = Kcal/mole Loading @@ -69,8 +73,7 @@ with units is also given: </UL> <P>For style <I>metal</I>, these are the units: </P> <UL><LI>Boltzmann constant = 8.617343e-5 eV per degree K <LI>mass = grams/mole <UL><LI>mass = grams/mole <LI>distance = Angstroms <LI>time = picoseconds <LI>energy = eV Loading doc/units.txt +10 −7 Original line number Diff line number Diff line Loading @@ -27,15 +27,20 @@ and data file, as well as quantities output to the screen, log file, and dump files. Typically, this command is used at the very beginning of an input script. For real and metallic units, LAMMPS uses physical constants from For {real} and {metal} units, LAMMPS uses physical constants from www.physics.nist.gov. For the definition of Kcal in real units, LAMMPS uses the thermochemical calorie = 4.184 J. For style {lj}, all quantities are unitless. The formula relating the reduced or unitless quantity (with an asterisk) to the same quantity with units is also given: For style {lj}, all quantities are unitless. Without loss of generality, LAMMPS sets the fundamental quantities mass, sigma, epsilon, and the Boltzmann constant = 1. The masses, distances, energies you specify are multiples of these fundamental values. The formulas relating the reduced or unitless quantity (with an asterisk) to the same quantity with units is also given. Thus you can use the mass & sigma & epsilon values for a specific material and convert the results from a unitless LJ simulation into physical quantities. m (mass) = epsilon = sigma = tau = Boltzmann constant = 1 mass = mass or m distance = sigma, where x* = x / sigma time = tau, where tau = t* = t (Kb T / m / sigma^2)^1/2 energy = epsilon, where E* = E / epsilon Loading @@ -50,7 +55,6 @@ electric field = force/charge, where E* = E (4 pi perm0 sigma epsilon)^1/2 sigma For style {real}, these are the units: Boltzmann constant = 0.0019872067 Kcal/mole per degree K mass = grams/mole distance = Angstroms time = femtoseconds Loading @@ -66,7 +70,6 @@ electric field = volts/Angstrom :ul For style {metal}, these are the units: Boltzmann constant = 8.617343e-5 eV per degree K mass = grams/mole distance = Angstroms time = picoseconds Loading Loading
doc/units.html +12 −9 Original line number Diff line number Diff line Loading @@ -30,15 +30,20 @@ and data file, as well as quantities output to the screen, log file, and dump files. Typically, this command is used at the very beginning of an input script. </P> <P>For real and metallic units, LAMMPS uses physical constants from <P>For <I>real</I> and <I>metal</I> units, LAMMPS uses physical constants from www.physics.nist.gov. For the definition of Kcal in real units, LAMMPS uses the thermochemical calorie = 4.184 J. </P> <P>For style <I>lj</I>, all quantities are unitless. The formula relating the reduced or unitless quantity (with an asterisk) to the same quantity with units is also given: <P>For style <I>lj</I>, all quantities are unitless. Without loss of generality, LAMMPS sets the fundamental quantities mass, sigma, epsilon, and the Boltzmann constant = 1. The masses, distances, energies you specify are multiples of these fundamental values. The formulas relating the reduced or unitless quantity (with an asterisk) to the same quantity with units is also given. Thus you can use the mass & sigma & epsilon values for a specific material and convert the results from a unitless LJ simulation into physical quantities. </P> <UL><LI>m (mass) = epsilon = sigma = tau = Boltzmann constant = 1 <UL><LI>mass = mass or m <LI>distance = sigma, where x* = x / sigma <LI>time = tau, where tau = t* = t (Kb T / m / sigma^2)^1/2 <LI>energy = epsilon, where E* = E / epsilon Loading @@ -53,8 +58,7 @@ with units is also given: </UL> <P>For style <I>real</I>, these are the units: </P> <UL><LI>Boltzmann constant = 0.0019872067 Kcal/mole per degree K <LI>mass = grams/mole <UL><LI>mass = grams/mole <LI>distance = Angstroms <LI>time = femtoseconds <LI>energy = Kcal/mole Loading @@ -69,8 +73,7 @@ with units is also given: </UL> <P>For style <I>metal</I>, these are the units: </P> <UL><LI>Boltzmann constant = 8.617343e-5 eV per degree K <LI>mass = grams/mole <UL><LI>mass = grams/mole <LI>distance = Angstroms <LI>time = picoseconds <LI>energy = eV Loading
doc/units.txt +10 −7 Original line number Diff line number Diff line Loading @@ -27,15 +27,20 @@ and data file, as well as quantities output to the screen, log file, and dump files. Typically, this command is used at the very beginning of an input script. For real and metallic units, LAMMPS uses physical constants from For {real} and {metal} units, LAMMPS uses physical constants from www.physics.nist.gov. For the definition of Kcal in real units, LAMMPS uses the thermochemical calorie = 4.184 J. For style {lj}, all quantities are unitless. The formula relating the reduced or unitless quantity (with an asterisk) to the same quantity with units is also given: For style {lj}, all quantities are unitless. Without loss of generality, LAMMPS sets the fundamental quantities mass, sigma, epsilon, and the Boltzmann constant = 1. The masses, distances, energies you specify are multiples of these fundamental values. The formulas relating the reduced or unitless quantity (with an asterisk) to the same quantity with units is also given. Thus you can use the mass & sigma & epsilon values for a specific material and convert the results from a unitless LJ simulation into physical quantities. m (mass) = epsilon = sigma = tau = Boltzmann constant = 1 mass = mass or m distance = sigma, where x* = x / sigma time = tau, where tau = t* = t (Kb T / m / sigma^2)^1/2 energy = epsilon, where E* = E / epsilon Loading @@ -50,7 +55,6 @@ electric field = force/charge, where E* = E (4 pi perm0 sigma epsilon)^1/2 sigma For style {real}, these are the units: Boltzmann constant = 0.0019872067 Kcal/mole per degree K mass = grams/mole distance = Angstroms time = femtoseconds Loading @@ -66,7 +70,6 @@ electric field = volts/Angstrom :ul For style {metal}, these are the units: Boltzmann constant = 8.617343e-5 eV per degree K mass = grams/mole distance = Angstroms time = picoseconds Loading
