From 936e136b9db85498c5721ea454a40f920ee9163e Mon Sep 17 00:00:00 2001
From: sjplimp offset values = toff boff aoff doff ioff
- toff = offset to add to atom type
- boff = offset to add to bond type
- aoff = offset to add to angle type
- doff = offset to add to dihedral type
- ioff = offset to add to improper type
- auto value = none = generate special bond lists automatically
+ toff = offset to add to atom types
+ boff = offset to add to bond types
+ aoff = offset to add to angle types
+ doff = offset to add to dihedral types
+ ioff = offset to add to improper types
+ auto value = none
+ generate special bond lists automatically if auto is specified
@@ -65,15 +66,15 @@ contains multiple molecules. The atom_style
template command allows multiple-molecule templates
to define a system with more than one templated molecule.
The optional offset keyword will add the specified offset values to -the atom types, bond types, angle types, dihedral types, and improper +
The optional offset keyword adds the specified offset values to the +atom types, bond types, angle types, dihedral types, and improper types as they are read from the molecule file. E.g. if toff = 2, and the file uses atom types 1,2,3, then each created molecule will have atom types 3,4,5. This makes it easy to use the same molecule template file in different simulations. Note that the same offsets are applied to the molecules in all specified files. All five offset -values are required, but individual values will be ignored if the -molecule template does not define that attribute. +values must be speicified, but individual values will be ignored if +the molecule template does not use that attribute (e.g. no bonds).
The optional auto keyword can be used for molecules with bonds instead of listing neighbors within the molecular topology explicitly. @@ -450,6 +451,10 @@ of SHAKE clusters.
fix deposit, fix pour, fix_gcmc
-Default: none +
Default: +
+The default keyword values are offset 0 0 0 0 0, and no +auto-generation of special bond lists. The latter is overridden in +the auto keyword is used.