Re: [Xplor-nih] RMSD to reference

Hello Vitaly-- > > I am still confused how to use "create_PosDiffPot" if I want to move > parts of the structure as a rigid body during the calculation. For > instance in the attached script I was anticipating the peptide to get > superimposed onto the reference at the end of minimization routin

Re: [Xplor-nih] RMSD to reference

Dear Charles, Thank you, that script does exactly what I needed! I am still confused how to use "create_PosDiffPot" if I want to move parts of the structure as a rigid body during the calculation. For instance in the attached script I was anticipating the peptide to get superimposed onto the refe

Re: [Xplor-nih] RMSD to reference

Hello Vitaly-- > > I would like to evaluate the energy of the ordered regions of the > calculated structure relative to the reference pdb. To do this, I have > been trying the following approach: > > #start > refRMSD = create_PosDiffPot("refRMSD","resi 6:63", pdbFile="reference.pdb") > minim =