Note
This website is presently under development. The primary website for MOPAC is still http://openmopac.net until the majority of its contents have been migrated here.
GEO_DAT¶
GEO_DAT provides an alternative method for supplying a geometry for
a job. If more than one line of keywords is supplied, then this
keyword should be on the first line.
Ways to specify “text” :
GEO_DAT="CRAMBIN 1CBN X-ray.mop”GEO_DAT="CRAMBIN.arc”GEO_DAT="CRAMBIN.pdb”GEO_DAT="./CRAMBIN.arc”GEO_DAT="../CRAMBIN.arc”GEO_DAT="../../arc files/CRAMBIN.arc”GEO_DAT="sub folder/CRAMBIN.arc”GEO_DAT=”./sub folder/CRAMBIN.arc”GEO_DAT="M:\data sets\CRAMBIN 1CBN X-ray.mop”GEO_DAT="/Users/jstewart/data_sets/CRAMBIN_1CBN_X-ray.mop”GEO_DAT="~/data_sets/CRAMBIN_1CBN_X-ray.mop”Only the geometry in the file specified by GEO_DAT will be used,
i.e., all keywords, comments, etc., will be ignored.
Warning: If GEO_DAT refers to a file that has the same name as the
data-set, but with a different suffix, and the data-set generates a file
with that suffix, then the file referred to by GEO_DAT will be
over-written. For example, if GEO_DAT refers to test.arc, and the
data set name is test.mop, and the run would generate a file called
test.arc, then the original test.arc will be over-written. If test-mop
is run again, then different results might be obtained, because the file
referred to by GEO_DAT had changed.
See also `LOCATE-TS <Locate-TS.html>`__ and
`GEO_REF <geo_ref.html>`__