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trRosetta - Nan occuring in Hbond calculation

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trRosetta - Nan occuring in Hbond calculation

Hi everyone, 

 I apologize in advance if I am missing out on any critical detail that is relevant for troubleshooting this, but i'm completely new to trRosetta so please bear with me.

Currently, I am trying to run it with an MSA in order to construct an ab initio model for a target protein but I keep running into the following error


core.scoring.hbonds.hbonds_geom: [ ERROR ] NAN occurred in H-bonding calculations!

core.scoring.hbonds.hbonds_geom: [ ERROR ] Dxyz                    -NAN                    -NAN                    -NAN  Hxyz       7.411149893106956       5.703168062774710      -11.29418962926737


My current input command is as follows:

$ROSETTA3/trRosetta.tensorflow_gpu.linuxgccrelease -backbone_randomization_mode ramachandran  -trRosetta:msa_file post_MSA.a3m -in:file:fasta 1.fa -mutate_gly_to_ala false -fullatom_refinement false -use_phi_constraints false

.Before using trRosetta, I've used CM Rosetta and the rna modelling suite without any issues so I really have no idea how to resolve this

thanks in advance to the responders,



Post Situation: 
Mon, 2021-10-04 09:16


I am also running into the same issue as Yoav when running the Pepspec Anchor Dock protocol.  

[FILE]: src/core/scoring/hbonds/

[LINE]: 1569


NAN occurred in H-bonding calculations!

I am still able to produce some output, but I have to run the protocol multiple times.  How can I override this error and keep the application running until I have generated all of the structures?






Mon, 2022-04-11 16:10