Hi, All
I'm working on stringing together a polymer. I recently upgraded to Amber16 and was able to get my polymer solvated in water and save the prmtop and inpcrd files that I needed to proceed to the next step of the tutorial that I've been following (Advanced Tutorial 27 - The PET polymer section). My molecule is a string of polyvinyl caprolactam.
When I go to minimize the structure in water the output file tells me:
... RESTARTED DUE TO LINMIN FAILURE ...
which I have come to find out that this isn't an error it's just alerting me to the fact that the minimization occurred faster than anticipated (Am I right about this?).
So, I continue to the next step which is heating it up and this tells me:
Flags:
| NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
|Largest sphere to fit in unit cell has radius = NaN
ASSERTion ' n > 0 ' failed in ew_setup.F90 at line 306.
with no data after that. Is this an error of some kind? My input file is identical to the one in the tutorial and I am attaching the heating output file and the minimization output file as well for examination.
I appreciate any insight that you all may have and if more information is needed just let me know.
Thank you!
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Received on Fri Apr 02 2021 - 13:00:02 PDT
