Introducing flag for extensive QCG grow search #189
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cplett
commented
Mar 31, 2023
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cplett
commented
- The QCG citation link was corrected.
- A new Flag for the QCG grow algorithm was introduced. The '-normdock' flag employs the aISS algorithm with normal settings and not with faster settings as before. This leads to a more extensive search for solute--solvent interaction sites but increases the computational costs.
Signed-off-by: cplett <82893466+cplett@users.noreply.github.com>
Correct QCG citation link
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