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?