Hi, If you want some restraints to be always on, you can create a separate Marvin NOE potential term for them. This is exactly what I did in the interleukin-4 example to handle the disulfide bond restraints.
Generally speaking, it's best not to play too many games like this with various sets of restraints being handled differently. It can introduce considerable bias into the structure, and complicates the job of reproducing your structure. Let me know if you need any more advice. I'm happy to help people get Marvin working for them. --JK Gurmukh Sahota wrote: > > I actually have two questions. > > Firstly, how does one weight specific constraints more than > others (ie. if we have more confidence that certain restraints > are more reliable than others). > > Secondly, how would one input override constraints into > Marvin. Again, we have confidence in a set of restraints and > do not require Marvin's algorithm for this specific set; > however we have another set of restraints which are not as > reliable and we wish to have Marvin's algorithm "work" on them. > > Thanks in advance. > > -- Gurmukh Sahota > _______________________________________________ > Xplor-nih mailing list > [email protected] > http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih -- Dr John Kuszewski 301-594-5831 (voice) 301-402-2867 (fax) [email protected]
