On Fri, Feb 04, 2022, Debarati DasGupta wrote:
>
>I am trying to calculate hydration energies for some organic molecules.
>https://pubs.acs.org/doi/pdf/10.1021/j100026a034
>
>I need Amber gaff parameters for benzene, acetamide, methylamine, pyridine,
>ethane, methyl acetate, and dimethyl ether. I only found methanol
>parameters as of now.
We're working on an "amber_library" which will have pre-calculated GAFF
parameters for (almost) everything that has ever appeared in the PDB.
But for now, you need to run antechamber/parmchk2 yourself. See Tutorial
2.1 for guidance.
....regards...dac
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Received on Sat Feb 05 2022 - 05:30:02 PST
