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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4503 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-08-19 14:52:25 +00:00
parent bfa08f5781
commit c85e34a881
4 changed files with 18 additions and 10 deletions
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5
doc/fix_rigid.html
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@ -38,15 +38,10 @@
<PRE> <I>temp</I> values = Tstart Tstop Tperiod
Tstart,Tstop = desired temperature at start/stop of run (temperature units)
Tdamp = temperature damping parameter (time units)
<I>press</I> values = Pstart Pstop Pperiod
Pstart,Pstop = desired temperature at start/stop of run (pressure units)
Pdamp = pressure damping parameter (time units)
<I>tparam</I> values = Tchain Titer Torder
Tchain = length of Nose/Hoover thermostat chain
Titer = number of thermostat iterations performed
Torder = 3 or 5 = Yoshida-Suzuki integration parameters
<I>pparam</I> values = Pchain
Pchain = length of Nose/Hoover barostat chain
<I>force</I> values = M xflag yflag zflag
M = which rigid body from 1-Nbody (see asterisk form below)
xflag,yflag,zflag = off/on if component of center-of-mass force is active

5
doc/fix_rigid.txt
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@ -28,15 +28,10 @@ keyword = {temp} or {press} or {tparam} or {pparam} or {force} or {torque} :l
{temp} values = Tstart Tstop Tperiod
Tstart,Tstop = desired temperature at start/stop of run (temperature units)
Tdamp = temperature damping parameter (time units)
{press} values = Pstart Pstop Pperiod
Pstart,Pstop = desired temperature at start/stop of run (pressure units)
Pdamp = pressure damping parameter (time units)
{tparam} values = Tchain Titer Torder
Tchain = length of Nose/Hoover thermostat chain
Titer = number of thermostat iterations performed
Torder = 3 or 5 = Yoshida-Suzuki integration parameters
{pparam} values = Pchain
Pchain = length of Nose/Hoover barostat chain
{force} values = M xflag yflag zflag
M = which rigid body from 1-Nbody (see asterisk form below)
xflag,yflag,zflag = off/on if component of center-of-mass force is active

9
doc/pair_soft.html
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@ -54,6 +54,15 @@ commands, or by mixing as described below:
<P>The last coefficient is optional. If not specified, the global soft
cutoff is used.
</P>
<P>IMPORTANT NOTE: The syntax for <A HREF = "pair_coeff.html">pair_coeff</A> with a
single A coeff is different in the current version of LAMMPS than in
older versions which took two values, Astart and Astop, to ramp
between them. This functionality is now available in a more general
form through the <A HREF = "fix_adapt.html">fix adapt</A> command, as explained
below. Note that if you use an old input script and specify Astart
and Astop without a cutoff, then LAMMPS will interpret that as A and a
cutoff, which is probabably not what you want.
</P>
<P>The <A HREF = "fix_adapt.html">fix adapt</A> command can be used to vary A for one
or more pair types over the course of a simulation, in which case
pair_coeff settings for A must still be specified, but will be

9
doc/pair_soft.txt
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@ -51,6 +51,15 @@ cutoff (distance units) :ul
The last coefficient is optional. If not specified, the global soft
cutoff is used.
IMPORTANT NOTE: The syntax for "pair_coeff"_pair_coeff.html with a
single A coeff is different in the current version of LAMMPS than in
older versions which took two values, Astart and Astop, to ramp
between them. This functionality is now available in a more general
form through the "fix adapt"_fix_adapt.html command, as explained
below. Note that if you use an old input script and specify Astart
and Astop without a cutoff, then LAMMPS will interpret that as A and a
cutoff, which is probabably not what you want.
The "fix adapt"_fix_adapt.html command can be used to vary A for one
or more pair types over the course of a simulation, in which case
pair_coeff settings for A must still be specified, but will be