On Tue, Sep 17, 2024, Jones de Andrade via AMBER wrote:
>
>But since we are talking about automatic parametrization, and given that
>AMBER's FFs philosophy makes the torsion parameters (original topic of the
>thread) highly correlated to both electrostatic (for which amber already
>provides both resp and pyresp) and van der Waals parameters, can I ask if
>someone has similar information on automated tools for (amber compatible)
>Lennard-Jones potentials parametrization?
I don't know of anything like this. Antechamber assigns GAFF2 atom types,
which have associated Lennard-Jones parameters. In the Amber force-field
approach, atoms with the same atom type all have the same LJ paramters, but
can have different charges.
So, torsion parameters indeed depend on both LJ parameters and charges, but
only the latter are independent of atom type.
You could, of course, define new atom types. But I don't know of any
automated way to do this. Others on the list may have more information.
....dac
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Received on Thu Sep 19 2024 - 11:30:02 PDT
