diff --git a/doc/src/pair_charmm.rst b/doc/src/pair_charmm.rst index 768ede1320..8ff6508dea 100644 --- a/doc/src/pair_charmm.rst +++ b/doc/src/pair_charmm.rst @@ -144,7 +144,7 @@ artifacts. conversion factor used internally in the code, from the LAMMPS value to the CHARMM value, as if it were effectively a parameter of the force field. This is because the CHARMM code uses a slightly - different value for the this conversion factor in :doc:`real units ` (Kcal/mole), namely CHARMM = 332.0716, LAMMPS = + different value for the this conversion factor in :doc:`real units ` (kcal/mol), namely CHARMM = 332.0716, LAMMPS = 332.06371. This is to enable more precise agreement by LAMMPS with the CHARMM force field energies and forces, when using one of these two CHARMM pair styles. diff --git a/doc/src/run_style.rst b/doc/src/run_style.rst index aaa6b6bad5..e1dda78374 100644 --- a/doc/src/run_style.rst +++ b/doc/src/run_style.rst @@ -277,7 +277,7 @@ Even a LJ system can benefit from rRESPA if the interactions are divided by the inner, middle and outer keywords. A 2-fold or more speedup can be obtained while maintaining good energy conservation. In real units, for a pure LJ fluid at liquid density, with a sigma of -3.0 Angstroms, and epsilon of 0.1 Kcal/mol, the following settings +3.0 Angstroms, and epsilon of 0.1 kcal/mol, the following settings seem to work well: .. code-block:: LAMMPS diff --git a/doc/src/units.rst b/doc/src/units.rst index da81c17078..2554806fb5 100644 --- a/doc/src/units.rst +++ b/doc/src/units.rst @@ -30,7 +30,7 @@ and dump files. Typically, this command is used at the very beginning of an input script. For all units except *lj*, LAMMPS uses physical constants from -www.physics.nist.gov. For the definition of Kcal in real units, +www.physics.nist.gov. For the definition of kcal in real units, LAMMPS uses the thermochemical calorie = 4.184 J. The choice you make for units simply sets some internal conversion @@ -102,17 +102,17 @@ For style *real*, these are the units: * mass = grams/mole * distance = Angstroms * time = femtoseconds -* energy = Kcal/mole +* energy = kcal/mol * velocity = Angstroms/femtosecond -* force = Kcal/mole-Angstrom -* torque = Kcal/mole +* force = (kcal/mol)/Angstrom +* torque = kcal/mol * temperature = Kelvin * pressure = atmospheres * dynamic viscosity = Poise * charge = multiple of electron charge (1.0 is a proton) * dipole = charge\*Angstroms * electric field = volts/Angstrom -* density = gram/cm\^dim +* density = g/cm\^dim For style *metal*, these are the units: