Hi John--
> I'm looking to set up a structural calculation that involves a > phosphorylated peptide. Does anyone have experience working with > Phos-Ser + Phos-Thr in XPLOR? If so, any guidance on how to properly > incoporate the atoms + charge into the calculation would be > appreciated. There's an example of phosphorylating SER in eginput/PSF_generation/genModCircPep.py in the Xplor-NIH distribution. For threonine, a patch needs to be created following presidue SP in toppar/protein.top. If you have trouble with this, please follow up with me. best regards-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
