Dear XPLOR experts, I am calculating peptide structure that bound to the nano-particle surface in aqueous media by using XPLOR NIH.I have an unnatural amino acid(DOPA) in my peptide sequence, So I modified protein force fields of DOPA residue accordingly.But the problem is after the annealing and refinement MD runs the output of average PDB file looks like N-terminal hydrogen and Serine OH groups forming H-bonding with neighbor amino acids (looks like a cyclic peptide).
Please suggest me how to solve this issue. Best Regards, Narendra _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
