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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10765 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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2013-09-12 18:36:54 +00:00
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13
examples/KAPPA/README
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@ -1,8 +1,13 @@
This directory has 4 scripts that compute the thermal conductivity This directory has 4 scripts that compute the thermal conductivity
(kappa) of a Lennard-Jones fluid using 4 different methods. See the (kappa) of a Lennard-Jones fluid using 4 different methods. See the
discussion in Section 6.20 of the manual for an overview of the discussion in Section 6.20 of the manual for an overview of the
methods and pointers to which commands implement them. Citations can methods and pointers to doc pages for the commands which implement
also be found in the manaul. them. Citations for the various methods can also be found in the
manaul.
These scripts are provided for illustration purposes. No guarantee is
made that the systems are fully equilibrated or that the runs are long
enough to generate good statistics and highly accurate results.
------------- -------------
@ -76,8 +81,8 @@ Kappa = 3.45
(4) in.heatflux (4) in.heatflux
kappa is computed directly within the script, by performing the time kappa is computed directly within the script, by performing a time
integration for the formulas discussed on the compute heat/flux doc integration of the formulas discussed on the compute heat/flux doc
page - the resulting value prints at the end of the run and is in the page - the resulting value prints at the end of the run and is in the
log file log file

4
examples/README
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@ -123,6 +123,10 @@ The ELASTIC directory has an example script for computing elastic
constants, using a zero temperature Si example. See the constants, using a zero temperature Si example. See the
ELASTIC/in.elastic file for more info. ELASTIC/in.elastic file for more info.
The KAPPA directory has an example scripts for computing the thermal
conductivity (kappa) of a LJ liquid using 4 different methods. See
the KAPPA/README file for more info.
The USER directory contains subdirectories of user-provided example The USER directory contains subdirectories of user-provided example
scripts for ser packages. See the README files in those directories scripts for ser packages. See the README files in those directories
for more info. See the doc/Section_start.html file for more info for more info. See the doc/Section_start.html file for more info