Hi there, I'm calculating a protein with a small molecule ligand. As previous crystal structure show a critical hydrogen bond between them while my previous calculation didn' reveal this, I added a tight NOE (1.5-2.5 A) to pull the Hbond donor and acceptor together. However, the result structure shows they seem don't quite like each other -- the hydrogen and oxygen atom stay at the upper limit 2.5 A. They don't want to get nearer although the crystal structure shows they can get as close as 1.8 A.
I check my script and I'm now wondering whether the electrical term is included in my potential list, because I don't see a potential term called elec in my script attached. And I also want to know is there a list of Xplor potential terms so I can just pick the one I need? This is used by XplorPot function. Thank you. -- Qinhong Yu Ames' Lab Department of Chemistry UC Davis
refine.py
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