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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7501 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2012-01-10 15:51:36 +00:00
parent c3748688aa
commit 9a9ed90766
2 changed files with 18 additions and 10 deletions
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14
doc/Section_howto.html
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@ -496,11 +496,15 @@ This site M is located at a fixed distance away from the oxygen along
the bisector of the HOH bond angle. A bond style of <I>harmonic</I> and an
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>. 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>A TIP4P model is run with LAMMPS using two commands:
</P>
<UL><LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/long/tip4p</A>
<LI><A HREF = "kspace_style.html">kspace_style pppm/tip4p</A>
</UL>
<P>Note that only a TIP4P model with long-range Coulombics is currently
implemented. A cutoff version may be added 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.
</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

14
doc/Section_howto.txt
View File

@ -491,11 +491,15 @@ This site M is located at a fixed distance away from the oxygen along
the bisector of the HOH bond angle. A bond style of {harmonic} and an
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. 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.
A TIP4P model is run with LAMMPS using two commands:
"pair_style lj/cut/coul/long/tip4p"_pair_lj.html
"kspace_style pppm/tip4p"_kspace_style.html :ul
Note that only a TIP4P model with long-range Coulombics is currently
implemented. A cutoff version may be added in 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