Example amber96: Difference between revisions
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New page: ONIOM(<Method>/<Basis Set>:AMBER=SoftFirst) geom=connectivity <Title> <Charge and Multiplicity> <Coordinates> <Connectivity table> <MM Parameter modifications> With the "SoftFirst" ... |
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ONIOM(<Method>/<Basis Set>:AMBER=SoftFirst) geom=connectivity | ONIOM(<Method>/<Basis Set>:AMBER=SoftFirst) geom=connectivity | ||
Latest revision as of 12:57, 17 May 2011
go back to Main Page, Computational Resources, Chemistry & More, Computational Codes, GAUSSIAN, G09, ONIOM tips
ONIOM(<Method>/<Basis Set>:AMBER=SoftFirst) geom=connectivity
<Title>
<Charge and Multiplicity> <Coordinates>
<Connectivity table>
<MM Parameter modifications>
With the "SoftFirst" option, the program will use the internally hardwired parameter file for AMBER and add the modifications given in the input file, with the latter taking preference over the internally hardwired parameters in case of duplicates.