On Thu, Mar 27, 2025, Patricio Barletta via AMBER wrote:
>Those warnings (errors) are coming `atomtype`, one of the from programs
>called by antechamber. Antechamber calls `atomtype`, bondtype, espgen,
>respgen and then resp, you can check them on the amber manual.
A small addition: when getting this sort of error from antechamber, look at
the various files in the folder you are working in. They will often contain
information about the "real" errors.
>
>Specify GAFF2 (-at gaff2) and get bcc charges for your molecule (-c
>bcc).
Another: now, the recommended charge model for gaff2 is abcg2, not bcc. See
the Reference Manual for information and literature citations.
....dac
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Received on Sat Mar 29 2025 - 11:00:02 PDT
