On Thu, Dec 03, 2020, Alexander Izvorski wrote:
>P.S. Just now I noticed that the errors happen before loading lig.frcmod,
>so I tried loading that first, and the errors disappeared. Hmm, so maybe
>it was just the load order - " loadamberparams lig.frcmod" should be before
>"loadmol2 lig.mol2"?
The order should not matter. I think the problem was that in your first
example, you did "check LIG" before loading the lig.frcmod file, and
that led to errors that made tleap think it couldn't complete all the
required tasks.
....dac
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Received on Fri Dec 04 2020 - 05:30:04 PST
