Hi Edward,
indeed, no models have been selected for any of the residues. That might be,
logically, the problem. This is the message I read after each of the nine
attempted models:
"RelaxWarning: No spins are selected therefore the optimisation or calculation
cannot proceed."
Suggestions?
Stefa
On Fri, 12 Jul 2019 at 15:16, Stefano Luciano Ciurli
wrote:
>
> Hi Edward,
> I hope I am sending the message to the correct address now.
>
> I think I have solved the issue that was causing the mentioned problem with
> the apparently incomplete set up by doing what you indicated.
>
> Now the calc
Hi Edward,
I hope I am sending the message to the correct address now.
I think I have solved the issue that was causing the mentioned problem with the
apparently incomplete set up by doing what you indicated.
Now the calculation has gone for about 5 min with the following result:
==
On Sun, 7 Jul 2019 at 18:37, Stefano Luciano Ciurli
wrote:
>
> Hi Edward,
>
> thank you for this update. The previous problems are solved now!
>
> Proceeding further, and having loaded spins from a PDB structure which
> includes, of course, H and N nuclei, I receive a message when executing the
Hi Edward,
thank you for this update. The previous problems are solved now!
Proceeding further, and having loaded spins from a PDB structure which
includes, of course, H and N nuclei, I receive a message when executing the
program that says that the set up is incomplete, and that interatomic da