SPLINE EPR_DISTANCE Constraint Error

[Anonymous]

Hello,

I’m getting an unusal error when using SPLINE EPR_DISTANCE constraints with the score.linuxgccrelease function. I generated some structures ab initio using SPLINE EPR_DISTANCE constraints with rosetta_scripts.linuxgccrelease and I wanted to rescore the binary output file with some different constraint weights using score.linuxgccrelease. However, if my input constraint file (cst_fa_file) to the score.linuxgccrelease release function contains any SPLINE EPR_DISTANCE constraints, I get:

Starting work on structure: S_00001S_XXX_0001 <— S_00001S

ERROR: ERROR: reading of AtomPair failed.

ERROR:: Exit from: src/core/scoring/constraints/ConstraintIO.cc line: 569

I know that the error is coming from is the SPLINE EPR_DISTANCE constraint, because if I change the constraint from

AtomPair CB 27 CB 186 SCALARWEIGHTEDFUNC 7.0 SPLINE EPR_DISTANCE 31.0 1.0 0.5

to

AtomPair CB 27 CB 186 SCALARWEIGHTEDFUNC 7.0 HARMONIC 31.0 1.0

then score.linuxgccrelease runs without any issues. I’m using Rosetta 2016.32 if that matters.

Thanks!

Marta

[Anonymous]

In case anyone else encounters this issue, I was able to solve this myself by adding the explicit file path to the RosettaEPR knowledge-based potential into the constraint (which is not necessary for constraints read by the rosetta_scripts.linuxgccrelease function, as described in the User Guide for constraints). So changing this:

AtomPair CB 27 CB 186 SCALARWEIGHTEDFUNC 7.0 SPLINE EPR_DISTANCE 31.0 1.0 0.5

to this:

AtomPair CB 27 CB 186 SCALARWEIGHTEDFUNC 7.0 SPLINE EPR_DISTANCE /opt/nmr/rosetta37/main/database/scoring/constraints/epr_distance_potential.histogram 31.0 1.0 0.5

score.linuxgccrelease now runs smoothly. 

Marta

[Anonymous]

Sorry about that. The SPLINE function definition changes depending on whether or not you have the  -constraints::epr_distance command line option set. With it on, you omit the filename, but without it you need to specify a filename.

[Author]

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