Example amber96soft: Difference between revisions
New page: ONIOM(<Method>/<Basis Set>:AMBER=SoftOnly) geom=connectivity <Title> <Charge and Multiplicity> <Coordinates> <Connectivity table> @/home/fernando/MM/file_with_parameters.prm /N The ... |
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ONIOM(<Method>/<Basis Set>:AMBER=SoftOnly) geom=connectivity | ONIOM(<Method>/<Basis Set>:AMBER=SoftOnly) geom=connectivity | ||
Latest revision as of 12:56, 17 May 2011
go back to Main Page, Computational Resources, Chemistry & More, Computational Codes, GAUSSIAN, G09, ONIOM tips
ONIOM(<Method>/<Basis Set>:AMBER=SoftOnly) geom=connectivity
<Title>
<Charge and Multiplicity> <Coordinates>
<Connectivity table>
@/home/fernando/MM/file_with_parameters.prm /N
The "@" character at the beginning of the line means to include the content of a text file in the input, that way one does not need to type or paste the content of another file in the input, the program will automatically look for that other file and include it in this section of the input file.
Note that there are some differences in the format of the MM parameter specification between AMBER and Gaussian, so AMBER ".dat" files with the whole parameter table specification cannot be used directly in Gaussian, they need to be converted to the correct format. The documentation about MM methods in the Gaussian manual contains detailed descriptions of the input formats for each type of MM parameter.