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use kcal consistently

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Axel Kohlmeyer 2022-10-01 21:05:16 -04:00
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3 changed files with 7 additions and 7 deletions
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2
doc/src/pair_charmm.rst
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@ -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 <units>` (Kcal/mole), namely CHARMM = 332.0716, LAMMPS =
different value for the this conversion factor in :doc:`real units <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.

2
doc/src/run_style.rst
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@ -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

10
doc/src/units.rst
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@ -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: