Xpcs violation printouts - alter limits on web interface?

HADDOCK
1

Hi, I use the guru web interface for ligand docking using PCS. I found that violations are only shown if I input incorrect tensor values, indicating that the PCS restraints are being read but that the violation limits are too high to give me useful outputs. Is there a way to alter this in the web interface?

I found the line
CNSsolve>display #filename rms_xpcs #viol>1ppm #viol>0.5ppm #viol>0.2ppm
in print_xpcs.out, but I have found no field in the interface to do this.

Also, is there a way to alter the force constants per tensor-PCS set, or is the only way to effectively alter the PCS contribution to alter the error?

Thanks.

2

There is no control of the print parameters in the portal.
Note that the violations can be found in the print_xpcs.out.gz file and not in the xpcs.disp file.