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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12843 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2014-12-19 22:56:59 +00:00
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31
doc/pair_modify.html
View File

@ -138,18 +138,27 @@ with "real" units, but some close pairs may be computed directly
</P>
<P>When the <I>tail</I> keyword is set to <I>yes</I>, certain pair styles will add
a long-range VanderWaals tail "correction" to the energy and pressure.
See the doc page for individual styles to see which support this
option. These corrections are included in the calculation and
printing of thermodynamic quantities (see the
<A HREF = "thermo_style.html">thermo_style</A> command). Their effect will also be
included in constant NPT or NPH simulations where the pressure
influences the simulation box dimensions (e.g. the <A HREF = "fix_nh.html">fix
npt</A> and <A HREF = "fix_nh.html">fix nph</A> commands). The formulas
used for the long-range corrections come from equation 5 of
<A HREF = "#Sun">(Sun)</A>.
These corrections are bookkeeping terms which do not affect dynamics,
unless a constant-pressure simulation is being performed. See the doc
page for individual styles to see which support this option. These
corrections are included in the calculation and printing of
thermodynamic quantities (see the <A HREF = "thermo_style.html">thermo_style</A>
command). Their effect will also be included in constant NPT or NPH
simulations where the pressure influences the simulation box
dimensions (e.g. the <A HREF = "fix_nh.html">fix npt</A> and <A HREF = "fix_nh.html">fix nph</A>
commands). The formulas used for the long-range corrections come from
equation 5 of <A HREF = "#Sun">(Sun)</A>.
</P>
<P>Several assumptions are inherent in using tail corrections, including
the following:
<P>IMPORTANT NOTE: The tail correction terms are computed at the
beginning of each run, using the current atom counts of each atom
type. If atoms are deleted (or lost) or created during a simulation,
e.g. via the <A HREF = "fix_gcmc.html">fix gcmc</A> command, the correction factors
are not re-computed. If you expect the counts to change dramatically,
you can break a run into a series of shorter runs so that the
correction factors are re-computed more frequently.
</P>
<P>Several additional assumptions are inherent in using tail corrections,
including the following:
</P>
<UL><LI>The simulated system is a 3d bulk homogeneous liquid. This option
should not be used for systems that are non-liquid, 2d, have a slab

31
doc/pair_modify.txt
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@ -132,18 +132,27 @@ with "real" units, but some close pairs may be computed directly
When the {tail} keyword is set to {yes}, certain pair styles will add
a long-range VanderWaals tail "correction" to the energy and pressure.
See the doc page for individual styles to see which support this
option. These corrections are included in the calculation and
printing of thermodynamic quantities (see the
"thermo_style"_thermo_style.html command). Their effect will also be
included in constant NPT or NPH simulations where the pressure
influences the simulation box dimensions (e.g. the "fix
npt"_fix_nh.html and "fix nph"_fix_nh.html commands). The formulas
used for the long-range corrections come from equation 5 of
"(Sun)"_#Sun.
These corrections are bookkeeping terms which do not affect dynamics,
unless a constant-pressure simulation is being performed. See the doc
page for individual styles to see which support this option. These
corrections are included in the calculation and printing of
thermodynamic quantities (see the "thermo_style"_thermo_style.html
command). Their effect will also be included in constant NPT or NPH
simulations where the pressure influences the simulation box
dimensions (e.g. the "fix npt"_fix_nh.html and "fix nph"_fix_nh.html
commands). The formulas used for the long-range corrections come from
equation 5 of "(Sun)"_#Sun.
Several assumptions are inherent in using tail corrections, including
the following:
IMPORTANT NOTE: The tail correction terms are computed at the
beginning of each run, using the current atom counts of each atom
type. If atoms are deleted (or lost) or created during a simulation,
e.g. via the "fix gcmc"_fix_gcmc.html command, the correction factors
are not re-computed. If you expect the counts to change dramatically,
you can break a run into a series of shorter runs so that the
correction factors are re-computed more frequently.
Several additional assumptions are inherent in using tail corrections,
including the following:
The simulated system is a 3d bulk homogeneous liquid. This option
should not be used for systems that are non-liquid, 2d, have a slab