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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3944 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-03-31 15:07:21 +00:00
parent 0803644208
commit b87f18bbca
4 changed files with 12 additions and 12 deletions
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6
doc/compute_heat_flux.html
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@ -102,7 +102,7 @@ LAMMPS,
<P>where
</P>
<PRE>V = 10213.257 Angs^3
k_B = 1.98816 KCal/(mol K)
k_B = 1.98721e-3 KCal/(mol K)
T = ~70K
</PRE>
<P>Therefore, lamda = 3.7736e-6 (KCal/(mol fs A K)).
@ -179,8 +179,8 @@ run 8000
<PRE># -------------- Flux calculation in nve ---------------
</PRE>
<PRE>reset_timestep 0
compute myKE all pe/atom
compute myPE all ke/atom
compute myKE all ke/atom
compute myPE all pe/atom
compute myStress all stress/atom
compute flux all heat/flux myKE myPE myStress
log flux.log

6
doc/compute_heat_flux.txt
View File

@ -99,7 +99,7 @@ lamda (KCal/(mol fmsec Ang K)) = V/(k_B*(T^2)) x "thermo" output frequency x tim
where
V = 10213.257 Angs^3
k_B = 1.98816 KCal/(mol K)
k_B = 1.98721e-3 KCal/(mol K)
T = ~70K :pre
Therefore, lamda = 3.7736e-6 (KCal/(mol fs A K)).
@ -176,8 +176,8 @@ run 8000 :pre
# -------------- Flux calculation in nve --------------- :pre
reset_timestep 0
compute myKE all pe/atom
compute myPE all ke/atom
compute myKE all ke/atom
compute myPE all pe/atom
compute myStress all stress/atom
compute flux all heat/flux myKE myPE myStress
log flux.log

6
doc/pair_buck_coul.html
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@ -53,18 +53,18 @@ and Coulombic terms respectively.
</P>
<P>The purpose of this pair style is to capture long-range interactions
resulting from both attractive 1/r^6 Buckingham and Coulombic 1/r
interactions. This is done by use of the <I>flag_lj</I> and <I>flag_coul</I>
interactions. This is done by use of the <I>flag_buck</I> and <I>flag_coul</I>
settings. The "<A HREF = "#Ismail">Ismail</A> paper has more details on when it is
appropriate to include long-range 1/r^6 interactions, using this
potential.
</P>
<P>If <I>flag_lj</I> is set to <I>long</I>, no cutoff is used on the Buckingham
<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_lj</I> is set to <I>cut</I>, the Buckingham interactions are simply
<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

6
doc/pair_buck_coul.txt
View File

@ -45,18 +45,18 @@ and Coulombic terms respectively.
The purpose of this pair style is to capture long-range interactions
resulting from both attractive 1/r^6 Buckingham and Coulombic 1/r
interactions. This is done by use of the {flag_lj} and {flag_coul}
interactions. This is done by use of the {flag_buck} and {flag_coul}
settings. The ""Ismail"_#Ismail paper has more details on when it is
appropriate to include long-range 1/r^6 interactions, using this
potential.
If {flag_lj} is set to {long}, no cutoff is used on the Buckingham
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_lj} is set to {cut}, the Buckingham interactions are simply
{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