Update molecule.rst

This commit is contained in:
jrgissing
2020-03-02 01:06:42 -07:00
parent 90bfa6b783
commit 9339bb085f

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@ -15,9 +15,9 @@ Syntax
* file1,file2,... = names of files containing molecule descriptions
* zero or more keyword/value pairs may be appended after each file
* keyword = *offset* or *toff* or *boff* or *aoff* or *doff* or *ioff* or *scale*
.. parsed-literal::
*offset* values = Toff Boff Aoff Doff Ioff
Toff = offset to add to atom types
Boff = offset to add to bond types
@ -170,7 +170,7 @@ internally.
These are the allowed section keywords for the body of the file.
* *Coords, Types, Charges, Diameters, Masses* = atom-property sections
* *Coords, Types, Molecules, Charges, Diameters, Masses* = atom-property sections
* *Bonds, Angles, Dihedrals, Impropers* = molecular topology sections
* *Special Bond Counts, Special Bonds* = special neighbor info
* *Shake Flags, Shake Atoms, Shake Bond Types* = SHAKE info
@ -233,6 +233,16 @@ listed in order from 1 to Nlines, but LAMMPS does not check for this.
----------
*Molecules* section:
* one line per atom
* line syntax: ID molecule-ID
* molecule-ID = molecule ID of atom
----------
*Charges* section:
* one line per atom