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Hello Ryan-- > > > My first question is: shouldn't there be files akin to the ion.param and > ion.top files for CNS? I couldn't find something analogous in the toppar > directory. My solution seemed clumsy. > it's been on my TODO list for about a year... It'll be included in the next release. > > The ion was incorporated into the calculation alright, but the program > crashed at the last line of the calcOneStructure routine: > > > > ?? ?lookupVector[i] = chemTypeLookup[ sim.atomByID(i).chemType() ] > > KeyError: 'CA_1' > this was just barely enough information for me to figure out that there is one place that underscores were not supported in chemical types. This has been fixed and an updated nonBondTools.py has been placed on the website - link is at top of page of http://nmr.cit.nih.gov/xplor-nih/. sorry it caused you problems. Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFGRb7dPK2zrJwS/lYRAnksAJ9De8lXplZtkcor+yOeOIxNGuLS2wCfdbqM 03WGPZAmjJe4szP3ST//r2I= =PiKN -----END PGP SIGNATURE-----
