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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12991 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2015-01-27 15:29:00 +00:00
parent 3e8b6121e0
commit 8ae431c72a
4 changed files with 58 additions and 54 deletions
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28
doc/pair_buck_long.html
View File

@ -61,21 +61,23 @@ appropriate to include long-range 1/r^6 interactions, using this
potential.
</P>
<P>If <I>flag_buck</I> is set to <I>long</I>, no cutoff is used on the Buckingham
1/r^6 dispersion term. The long-range portion is calculated by using
the <A HREF = "kspace_style.html">kspace_style ewald/n</A> command. The specified
Buckingham cutoff then determines which portion of the Buckingham
interactions are computed directly by the pair potential versus which
part is computed in reciprocal space via the Kspace style. If
<I>flag_buck</I> is set to <I>cut</I>, the Buckingham interactions are simply
cutoff, as with <A HREF = "pair_buck.html">pair_style buck</A>.
1/r^6 dispersion term. The long-range portion can be calculated by
using the <A HREF = "kspace_style.html">kspace_style ewald/disp or pppm/disp</A>
commands. The specified Buckingham cutoff then determines which
portion of the Buckingham interactions are computed directly by the
pair potential versus which part is computed in reciprocal space via
the Kspace style. If <I>flag_buck</I> is set to <I>cut</I>, the Buckingham
interactions are simply cutoff, as with <A HREF = "pair_buck.html">pair_style
buck</A>.
</P>
<P>If <I>flag_coul</I> is set to <I>long</I>, no cutoff is used on the Coulombic
interactions. The long-range portion is calculated by using any
style, including <I>ewald/n</I> of the <A HREF = "kspace_style.html">kspace_style</A>
command. Note that if <I>flag_buck</I> is also set to long, then only the
<I>ewald/n</I> Kspace style can perform the long-range calculations for
both the Buckingham and Coulombic interactions. If <I>flag_coul</I> is set
to <I>off</I>, Coulombic interactions are not computed.
interactions. The long-range portion can calculated by using any of
several <A HREF = "kspace_style.html">kspace_style</A> command options such as
<I>pppm</I> or <I>ewald</I>. Note that if <I>flag_buck</I> is also set to long, then
the <I>ewald/disp</I> or <I>pppm/disp</I> Kspace style needs to be used to
perform the long-range calculations for both the Buckingham and
Coulombic interactions. If <I>flag_coul</I> is set to <I>off</I>, Coulombic
interactions are not computed.
</P>
<P>The following coefficients must be defined for each pair of atoms
types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples

28
doc/pair_buck_long.txt
View File

@ -52,21 +52,23 @@ appropriate to include long-range 1/r^6 interactions, using this
potential.
If {flag_buck} is set to {long}, no cutoff is used on the Buckingham
1/r^6 dispersion term. The long-range portion is calculated by using
the "kspace_style ewald/n"_kspace_style.html command. The specified
Buckingham cutoff then determines which portion of the Buckingham
interactions are computed directly by the pair potential versus which
part is computed in reciprocal space via the Kspace style. If
{flag_buck} is set to {cut}, the Buckingham interactions are simply
cutoff, as with "pair_style buck"_pair_buck.html.
1/r^6 dispersion term. The long-range portion can be calculated by
using the "kspace_style ewald/disp or pppm/disp"_kspace_style.html
commands. The specified Buckingham cutoff then determines which
portion of the Buckingham interactions are computed directly by the
pair potential versus which part is computed in reciprocal space via
the Kspace style. If {flag_buck} is set to {cut}, the Buckingham
interactions are simply cutoff, as with "pair_style
buck"_pair_buck.html.
If {flag_coul} is set to {long}, no cutoff is used on the Coulombic
interactions. The long-range portion is calculated by using any
style, including {ewald/n} of the "kspace_style"_kspace_style.html
command. Note that if {flag_buck} is also set to long, then only the
{ewald/n} Kspace style can perform the long-range calculations for
both the Buckingham and Coulombic interactions. If {flag_coul} is set
to {off}, Coulombic interactions are not computed.
interactions. The long-range portion can calculated by using any of
several "kspace_style"_kspace_style.html command options such as
{pppm} or {ewald}. Note that if {flag_buck} is also set to long, then
the {ewald/disp} or {pppm/disp} Kspace style needs to be used to
perform the long-range calculations for both the Buckingham and
Coulombic interactions. If {flag_coul} is set to {off}, Coulombic
interactions are not computed.
The following coefficients must be defined for each pair of atoms
types via the "pair_coeff"_pair_coeff.html command as in the examples

28
doc/pair_lj_long.html
View File

@ -107,22 +107,22 @@ neighbor list. This leads to slightly larger cost for the long-range
calculation, so you can test the trade-off for your model.
</P>
<P>If <I>flag_lj</I> is set to <I>long</I>, no cutoff is used on the LJ 1/r^6
dispersion term. The long-range portion is calculated by using the
<A HREF = "kspace_style.html">kspace_style ewald/n</A> command. The specified LJ
cutoff then determines which portion of the LJ interactions are
computed directly by the pair potential versus which part is computed
in reciprocal space via the Kspace style. If <I>flag_lj</I> is set to
<I>cut</I>, the LJ interactions are simply cutoff, as with <A HREF = "pair_lj.html">pair_style
lj/cut</A>. If <I>flag_lj</I> is set to
<I>off</I>, LJ interactions are not computed at all.
dispersion term. The long-range portion can be calculated by using
the <A HREF = "kspace_style.html">kspace_style ewald/disp or pppm/disp</A> commands.
The specified LJ cutoff then determines which portion of the LJ
interactions are computed directly by the pair potential versus which
part is computed in reciprocal space via the Kspace style. If
<I>flag_lj</I> is set to <I>cut</I>, the LJ interactions are simply cutoff, as
with <A HREF = "pair_lj.html">pair_style lj/cut</A>.
</P>
<P>If <I>flag_coul</I> is set to <I>long</I>, no cutoff is used on the Coulombic
interactions. The long-range portion is calculated by using any
style, including <I>ewald/n</I> of the <A HREF = "kspace_style.html">kspace_style</A>
command. Note that if <I>flag_lj</I> is also set to long, then only the
<I>ewald/n</I> KSpace style can perform the long-range calculations for
both the LJ and Coulombic interactions. If <I>flag_coul</I> is set to
<I>off</I>, Coulombic interactions are not computed at all.
interactions. The long-range portion can calculated by using any of
several <A HREF = "kspace_style.html">kspace_style</A> command options such as
<I>pppm</I> or <I>ewald</I>. Note that if <I>flag_lj</I> is also set to long, then
the <I>ewald/disp</I> or <I>pppm/disp</I> Kspace style needs to be used to
perform the long-range calculations for both the LJ and Coulombic
interactions. If <I>flag_coul</I> is set to <I>off</I>, Coulombic interactions
are not computed.
</P>
<P>The following coefficients must be defined for each pair of atoms
types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples

28
doc/pair_lj_long.txt
View File

@ -100,22 +100,22 @@ neighbor list. This leads to slightly larger cost for the long-range
calculation, so you can test the trade-off for your model.
If {flag_lj} is set to {long}, no cutoff is used on the LJ 1/r^6
dispersion term. The long-range portion is calculated by using the
"kspace_style ewald/n"_kspace_style.html command. The specified LJ
cutoff then determines which portion of the LJ interactions are
computed directly by the pair potential versus which part is computed
in reciprocal space via the Kspace style. If {flag_lj} is set to
{cut}, the LJ interactions are simply cutoff, as with "pair_style
lj/cut"_pair_lj.html. If {flag_lj} is set to
{off}, LJ interactions are not computed at all.
dispersion term. The long-range portion can be calculated by using
the "kspace_style ewald/disp or pppm/disp"_kspace_style.html commands.
The specified LJ cutoff then determines which portion of the LJ
interactions are computed directly by the pair potential versus which
part is computed in reciprocal space via the Kspace style. If
{flag_lj} is set to {cut}, the LJ interactions are simply cutoff, as
with "pair_style lj/cut"_pair_lj.html.
If {flag_coul} is set to {long}, no cutoff is used on the Coulombic
interactions. The long-range portion is calculated by using any
style, including {ewald/n} of the "kspace_style"_kspace_style.html
command. Note that if {flag_lj} is also set to long, then only the
{ewald/n} KSpace style can perform the long-range calculations for
both the LJ and Coulombic interactions. If {flag_coul} is set to
{off}, Coulombic interactions are not computed at all.
interactions. The long-range portion can calculated by using any of
several "kspace_style"_kspace_style.html command options such as
{pppm} or {ewald}. Note that if {flag_lj} is also set to long, then
the {ewald/disp} or {pppm/disp} Kspace style needs to be used to
perform the long-range calculations for both the LJ and Coulombic
interactions. If {flag_coul} is set to {off}, Coulombic interactions
are not computed.
The following coefficients must be defined for each pair of atoms
types via the "pair_coeff"_pair_coeff.html command as in the examples