From 658d4cbde0213d742e9d524743a223640d38878c Mon Sep 17 00:00:00 2001 From: Andrew Jewett Date: Mon, 12 Oct 2020 18:13:28 -0700 Subject: [PATCH] updated ltemplify.py docs --- doc/doc_ltemplify.md | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/doc_ltemplify.md b/doc/doc_ltemplify.md index e0e16c3d..bb1dae98 100644 --- a/doc/doc_ltemplify.md +++ b/doc/doc_ltemplify.md @@ -82,6 +82,7 @@ to the molecule of interest and customize the output. |-ignore-bond-types | Ignore the 2nd column in the "Bonds" section of the LAMMPS data file, and create a "Bond List" section in the resulting MOLTEMPLATE LT file which omits the bond types. (This is useful when using external force fields, such as OPLSAA.)| | |-ignore-masses | Ignore all masses in the data file. Omit from output file. (This is useful when using external force fields, such as OPLSAA.)| |-prepend-atom-type *STR* | prepend the string from the *STR* argument to the beginning of all atom type names. | +|-preamble *STR* | Print the string *STR* at the beginning of the file generated by ltemplify.py. (Example: *'import "oplsaa.lt"'*) This argument can be used multiple times if you want to prepend multiple strings at the beginning of the file. | Examples showing typical argument usage are [included below](#-Examples).