Hi Charles, I am trying to refine a structure using NMR constraints. We have evidence that the molecule is a trimer held together by inter-chain disulphide linkages. The chains are synthetic, and we appear to have populations with different arrangements of the disulphide linkages - so I want to refine against an ensemble of possible structures that differ by their arrangement of disulphide bonds.
I've looked at the scripts in ../eginput/dna_refi and ../eginput/gb3_ensemble, but they all appear to rely on generating the ensembles using dynamics to generate the different conformations. Is it possible to start the ensemble refinement using molecules that differ in their covalent bond ordering? If so how? Best regards, Keith Cross _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
