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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9994 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-05-31 15:40:10 +00:00
parent 6732c9bbc0
commit 0e032e0785
2 changed files with 31 additions and 20 deletions
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26
doc/pair_gauss.html
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@ -109,7 +109,7 @@ more instructions on how to use the accelerated styles effectively.
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>: <P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
</P> </P>
<P>These pair style do not support mixing. Thus, coefficients for all <P>These pair styles do not support mixing. Thus, coefficients for all
I,J pairs must be specified explicitly. I,J pairs must be specified explicitly.
</P> </P>
<P>The <I>gauss</I> style does not support the <A HREF = "pair_modify.html">pair_modify</A> <P>The <I>gauss</I> style does not support the <A HREF = "pair_modify.html">pair_modify</A>
@ -121,21 +121,17 @@ option for the energy of the Gauss-potential portion of the pair
interaction. interaction.
</P> </P>
<P>The <A HREF = "pair_modify.html">pair_modify</A> table and tail options are not <P>The <A HREF = "pair_modify.html">pair_modify</A> table and tail options are not
relevant for this pair style. relevant for these pair styles.
</P> </P>
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A> <P>These pair styles write their information to <A HREF = "restart.html">binary restart
table option, since a tabulation capability does not exist for this
potential.
</P>
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
files</A>, so pair_style and pair_coeff commands do not need files</A>, so pair_style and pair_coeff commands do not need
to be specified in an input script that reads a restart file. to be specified in an input script that reads a restart file.
</P> </P>
<P>This pair style can only be used via the <I>pair</I> keyword of the <P>These pair styles can only be used via the <I>pair</I> keyword of the
<A HREF = "run_style.html">run_style respa</A> command. It does not support the <A HREF = "run_style.html">run_style respa</A> command. They do not support the
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords. <I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
</P> </P>
<P>Thes <I>gauss</I> pair style tallies an "occupancy" count of how many Gaussian-well <P>The <I>gauss</I> pair style tallies an "occupancy" count of how many Gaussian-well
sites have an atom within the distance at which the force is a maximum sites have an atom within the distance at which the force is a maximum
= sqrt(0.5/b). This quantity can be accessed via the <A HREF = "compute_pair.html">compute = sqrt(0.5/b). This quantity can be accessed via the <A HREF = "compute_pair.html">compute
pair</A> command as a vector of values of length 1. pair</A> command as a vector of values of length 1.
@ -162,4 +158,14 @@ LAMMPS</A> section for more info.
</P> </P>
<P><B>Default:</B> none <P><B>Default:</B> none
</P> </P>
<A NAME = "Lenart"></A>
<P><B>(Lenart)</B> Lenart , Jusufi, and Panagiotopoulos, J Chem Phys, 126,
044509 (2007).
</P>
<A NAME = "Jusufi"></A>
<P><B>(Jusufi)</B> Jusufi, Hynninen, and Panagiotopoulos, J Phys Chem B, 112,
13783 (2008).
</P>
</HTML> </HTML>

25
doc/pair_gauss.txt
View File

@ -103,7 +103,7 @@ more instructions on how to use the accelerated styles effectively.
[Mixing, shift, table, tail correction, restart, rRESPA info]: [Mixing, shift, table, tail correction, restart, rRESPA info]:
These pair style do not support mixing. Thus, coefficients for all These pair styles do not support mixing. Thus, coefficients for all
I,J pairs must be specified explicitly. I,J pairs must be specified explicitly.
The {gauss} style does not support the "pair_modify"_pair_modify.html The {gauss} style does not support the "pair_modify"_pair_modify.html
@ -115,21 +115,17 @@ option for the energy of the Gauss-potential portion of the pair
interaction. interaction.
The "pair_modify"_pair_modify.html table and tail options are not The "pair_modify"_pair_modify.html table and tail options are not
relevant for this pair style. relevant for these pair styles.
This pair style does not support the "pair_modify"_pair_modify.html These pair styles write their information to "binary restart
table option, since a tabulation capability does not exist for this
potential.
This pair style writes its information to "binary restart
files"_restart.html, so pair_style and pair_coeff commands do not need files"_restart.html, so pair_style and pair_coeff commands do not need
to be specified in an input script that reads a restart file. to be specified in an input script that reads a restart file.
This pair style can only be used via the {pair} keyword of the These pair styles can only be used via the {pair} keyword of the
"run_style respa"_run_style.html command. It does not support the "run_style respa"_run_style.html command. They do not support the
{inner}, {middle}, {outer} keywords. {inner}, {middle}, {outer} keywords.
Thes {gauss} pair style tallies an "occupancy" count of how many Gaussian-well The {gauss} pair style tallies an "occupancy" count of how many Gaussian-well
sites have an atom within the distance at which the force is a maximum sites have an atom within the distance at which the force is a maximum
= sqrt(0.5/b). This quantity can be accessed via the "compute = sqrt(0.5/b). This quantity can be accessed via the "compute
pair"_compute_pair.html command as a vector of values of length 1. pair"_compute_pair.html command as a vector of values of length 1.
@ -155,3 +151,12 @@ LAMMPS"_Section_start.html#3 section for more info.
"pair_style coul/diel"_pair_coul_diel.html "pair_style coul/diel"_pair_coul_diel.html
[Default:] none [Default:] none
:link(Lenart)
[(Lenart)] Lenart , Jusufi, and Panagiotopoulos, J Chem Phys, 126,
044509 (2007).
:link(Jusufi)
[(Jusufi)] Jusufi, Hynninen, and Panagiotopoulos, J Phys Chem B, 112,
13783 (2008).