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Mods for extra/special/per/atom and add toluene

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Julien Devemy
2017-08-31 15:03:04 +02:00
parent 21893539cb
commit a5b65c1af4
12 changed files with 25916 additions and 47 deletions
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doc/src/Section_howto.txt
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@ -2859,8 +2859,8 @@ The nature of the atoms (core, Drude particle or non-polarizable) is
specified via the "fix drude"_fix_drude.html command. The special
list of neighbors is automatically refactored to account for the
equivalence of core and Drude particles as regards special 1-2 to 1-4
screening. It may be necessary to use the {extra} keyword of the
"special_bonds"_special_bonds.html command. If using "fix
screening. It may be necessary to use the {extra/special/per/atom}
keyword of the "read_data"_read_data.html command. If using "fix
shake"_fix_shake.html, make sure no Drude particle is in this fix
group.