On Wed, Jun 05, 2024, Hantz, Eric wrote:
>Ah, I think I see my mistake. The tleap output in terminal contains messages such as:
> +Currently only Sp3-Sp3/Sp3-Sp2/Sp2-Sp2 are supported
> +---Tried to superimpose torsions for: *-C12-C10-*
> +--- With Sp2 - Sp0
>
>After checking the lig_0.lib file, it looks like the tleap output prints
>the str name instead of the str type of the atom:
> !entry.LIG.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg
> ...
> "C10" "c5" 0 1 131072 10 6 0.032933
Ah...this is at least as much my mistake as yours: I should have known more
about what tleap was actually printing.
The missing hybridizations for c5 and c6 atom types have been fixed in
AmberTools24. But you can ignore the messages about superimposing torsions.
...regards...dac
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Received on Wed Jun 05 2024 - 19:00:02 PDT
