Dear Charles,
It works with your suggestion, but I need to remove "...CopyTensor". many thanks. Tian ________________________________ From: Charles Schwieters <[email protected]> Sent: 2016年7月20日 22:13 To: [email protected] cc: [email protected] Title: Re: [Xplor-nih] using RDC in a membrane protein structure determination Hello Tian-- > > I am trying to determine a membrane protein structure using the new > eef-membrane > script. I downloaded the recent example. I just realize that there is no RDC > restraints used in the example folder. Does anyone know how to initiate rdc > restraint in the fold_EEF.py script? > > I tried to change if False: ... rdcs= to if True, but it seems that I need to > input value for tensor. also, I am not sure if this is the correct way with Da > and Rh determined automatically. > In addition to changing that False to True, you will need to specify a nonzero value of force constant. I suggest changing the snippet to if True: from rdcPotTools import create_RDCPot rdcs = PotList('rdc') for (name, file, tensor, scale) in [('rdcNH_F', rdcNH1_data, mem, 1)]: rdc=create_RDCPot(name=name, file=file, oTensor=tensor) rdc.setScale(scale) rdc.setThreshold(1.0) # dflt [0.0] rdc.setShowAllRestraints(1) rdcs.append(rdc) pots.append(rdcs) rampedParams.append(MultRamp(0.05, 5.0, "rdcs.setScale(VALUE)")) Rhombicity can be optimized by setting memfreedom="fixAxis, varyDa, varyRh" And an initial value of Da and rhombicity might be obtain by the calcDaRh helper distributed with Xplor-NIH. https://nmr.cit.nih.gov/xplor-nih/doc/current/helperPrograms/calcDaRh.html best regards-- Charles
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