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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1929 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2008-06-25 13:32:03 +00:00
parent 80a3baf36c
commit 0c442c3918
2 changed files with 20 additions and 8 deletions
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14
doc/Section_howto.html
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@ -432,10 +432,9 @@ angle style of <I>harmonic</I> or <I>charmm</I> should also be used.
</P>
<P>Currently, only a four-point model for long-range Coulombics is
implemented via the LAMMPS <A HREF = "pair_lj.html">pair style
lj/cut/coul/long/tip4p</A>. We plan to add a cutoff
version in the future. For both models, the bond lengths and bond
angles should be held fixed using the <A HREF = "fix_shake.html">fix shake</A>
command.
lj/cut/coul/long/tip4p</A>. A cutoff version may be added
the future. For both models, the bond lengths and bond angles should
be held fixed using the <A HREF = "fix_shake.html">fix shake</A> command.
</P>
<P>These are the additional parameters (in real units) to set for O and H
atoms and the water molecule to run a rigid TIP4P model with a cutoff
@ -504,6 +503,13 @@ LJ epsilon, sigma of OH, HH = 0.0 <BR>
<P>r0 of OH bond = 1.0<BR>
theta of HOH angle = 109.47 <BR>
</P>
<P>To use TIP3P with a long-range Coulombic
solver (Ewald or PPPM in LAMMPS), the only parameters that
change are the partial charge assignments:
</P>
<P>O charge = -0.8476<BR>
H charge = 0.4238 <BR>
</P>
<HR>
<A NAME = "4_10"></A><H4>4.10 Coupling LAMMPS to other codes

14
doc/Section_howto.txt
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@ -428,10 +428,9 @@ angle style of {harmonic} or {charmm} should also be used.
Currently, only a four-point model for long-range Coulombics is
implemented via the LAMMPS "pair style
lj/cut/coul/long/tip4p"_pair_lj.html. We plan to add a cutoff
version in the future. For both models, the bond lengths and bond
angles should be held fixed using the "fix shake"_fix_shake.html
command.
lj/cut/coul/long/tip4p"_pair_lj.html. A cutoff version may be added
the future. For both models, the bond lengths and bond angles should
be held fixed using the "fix shake"_fix_shake.html command.
These are the additional parameters (in real units) to set for O and H
atoms and the water molecule to run a rigid TIP4P model with a cutoff
@ -500,6 +499,13 @@ LJ epsilon, sigma of OH, HH = 0.0 :all(b),p
r0 of OH bond = 1.0
theta of HOH angle = 109.47 :all(b),p
To use TIP3P with a long-range Coulombic
solver (Ewald or PPPM in LAMMPS), the only parameters that
change are the partial charge assignments:
O charge = -0.8476
H charge = 0.4238 :all(b),p
:line
4.10 Coupling LAMMPS to other codes :link(4_10),h4