Indeed. Using the example in eginput/gb1_rdc/fold.py (within you Xplor-NIH
installation directory), you have to add a new line as indicated below:
...
# set up NOE potential
noe=PotList('noe')
potList.append(noe)
from noePotTools import create_NOEPot
for (name,scale,file) in [('all',1,"noe_sum_3.tbl"),
#add entries for additional tables
]:
pot = create_NOEPot(name,file)
# pot.setPotType("soft") # if you think there may be bad NOEs
pot.setScale(scale)
pot.setShowAllRestraints(True) # NEW LINE
noe.append(pot)
rampedParams.append( MultRamp(2,30, "noe.setScale( VALUE )") )
...
Best,
Guillermo
________________________________
From: Miranda <[email protected]>
Sent: Thursday, March 12, 2020 10:32 AM
To: List XPLOR-NIH <[email protected]>
Subject: Distance List
Hello,
I was wondering if there was a way for Xplor to generate a file with calculated
distances for all of my NOE restraints, not just the violations which I see in
the .sa files. Just trying to compare calculated distances to my upper and
lower bounds to see which ones are close to the edge.
Thank you!
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