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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12821 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2014-12-09 19:42:52 +00:00
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8
doc/pair_modify.html
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@ -162,6 +162,14 @@ checking the rdf. The rdf is not exactly unity beyond the cutoff for
each pair of interaction types, so the tail correction is necessarily each pair of interaction types, so the tail correction is necessarily
an approximation. an approximation.
<P>The tail corrections are computed at the beginning of each simulation
run. If the number of atoms changes during the run, e.g. due to atoms
leaving the simulation domain, or use of the <A HREF = "fix_gcmc.html">fix gcmc</A>
command, then the corrections are not updates to relect the changed
atom count. If this is a large effect in your simulation, you should
break the long run into several short runs, so that the correction
factors are re-computed multiple times.
</P>
<LI>Thermophysical properties obtained from calculations with this option <LI>Thermophysical properties obtained from calculations with this option
enabled will not be thermodynamically consistent with the truncated enabled will not be thermodynamically consistent with the truncated
force-field that was used. In other words, atoms do not feel any LJ force-field that was used. In other words, atoms do not feel any LJ

8
doc/pair_modify.txt
View File

@ -156,6 +156,14 @@ checking the rdf. The rdf is not exactly unity beyond the cutoff for
each pair of interaction types, so the tail correction is necessarily each pair of interaction types, so the tail correction is necessarily
an approximation. :l an approximation. :l
The tail corrections are computed at the beginning of each simulation
run. If the number of atoms changes during the run, e.g. due to atoms
leaving the simulation domain, or use of the "fix gcmc"_fix_gcmc.html
command, then the corrections are not updates to relect the changed
atom count. If this is a large effect in your simulation, you should
break the long run into several short runs, so that the correction
factors are re-computed multiple times.
Thermophysical properties obtained from calculations with this option Thermophysical properties obtained from calculations with this option
enabled will not be thermodynamically consistent with the truncated enabled will not be thermodynamically consistent with the truncated
force-field that was used. In other words, atoms do not feel any LJ force-field that was used. In other words, atoms do not feel any LJ