try single CPU, not MPI. it tends to give more info. also set ntpr=1 if you
didn't already. the numbers here suggest atoms 8878 and 8879, but that
might be a symptom if there are earlier warnings.
On Wed, Aug 9, 2023 at 4:58 PM Debarati DasGupta via AMBER <
amber.ambermd.org> wrote:
> [cid:d57b684e-bc7e-4a85-a1d4-e9d7492a08ad]
>
> Hello all
> Any inputs on how to troubleshoot this error? I did a checkstructure run
> on the minimized pdb file and I do not see cpptraj spitting out any issues
> there? Any guidance on where to look and what to look for?
> This is when I am heating the system keeping the protein backbone and
> ligand restrained in the pocket.
> Debarati
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>
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Received on Wed Aug 09 2023 - 14:30:02 PDT
