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