When i run the set vdw for the score function: scorefxn.set_weight(vdw, 1.0) and then attempt to score a pose scorefxn(pose) i get a fatal error in the VDW_Energy. When VDW is set to 0 it goes away. The scorefxn was working fine until I added a proline to my AA sequence.
I receive the following after running scorefxn(pose)
Etable 53 46 1 8
error: Fatal Error in VDW_Energy
error: Exit from: core/scoring/methods/VDW_Energy.cc line: 169
Any suggestions for how to solve this problem and what values should be used to set the scorefxn would be greatly appreciated.
Post Situation:
VDW is used in centroid mode only. Are you using a fullatom pose? You want fa_rep, fa_intra_rep, and fa_atr for van der Waals energies for fullatom poses.
Thank-you. We will look at this. - This did help a lot and we are now able to use the pyRosetta scripts.