Dear Charles,
Thank you for the reply!! I will definetly try this docking script, but i was wondering if there would be a way to do proper complex structure calculation based on what i have. Would that make sense? Regards, Leonidas On 13 June 2016 15:53:04 CEST, Charles Schwieters <[email protected]> wrote: > >Hello Leonidas-- > >> >> after successfully refined crystal structure based on RDCs and >> dihedral angles by refine.py script, i would like to ask if there is >> any script available if want to calculate a complex structure. I >> have the refined protein structure (bound), the bound conformation >> of a peptide and intermolecular NOEs (both ambiguous and >> unambiguous). Is dock_tor_rigid.py script what I am looking for? > >I would suggest instead working from eginput/relaxRatio/dock.py in the >Xplor-NIH distribution, adding and switching out terms as >necessary. This later script is a bit more modern than >dock_tor_rigid.py > >best regards-- >Charles
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