On Tue, Sep 15, 2015, Sofia Vasilakaki wrote:
>
> Is it possible to use sqm for geometry optimization of a ligand and use
> the output for deriving AM1 or RESP charges in antechamber?
> Saying this, what is a typical input / output file for running sqm opt ?
If you want to use sqm to geometry-optimize your molecule, set the "maxcyc"
parameter (and maybe the "grms_tol" parameter) in the &qmmm namelist.
See Section 9.3 of the Amber 2015 Reference Manual. There is an example
input file in that section. Defaults for sqm will perform a geometry
minimization with a reasonable (but not overly tight) convergence tolerance.
....dac
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Received on Tue Sep 15 2015 - 12:00:05 PDT
