NOE peak list from Cara/Xeasy
miqueladrov...@gmail.com
Dear all,
I am trying to run Ponderosa using two NOE peak lists obtained from XEASY. The software runs pretty well and the obtained structure resembles what it was expected. However, I would like to look in detail the violations. My problem is that I cannot find any file that links each specific constrain with the peak number (from Cara/Xeasy) given in the *.peaks file. Hence, it is impossible to re-evaluate each constrain.
Does somebody know if this information can be obtained or if there is any file that gives it?
Thanks a lot in advance.
Miquel.
Lee, Woonghee
Dear Miquel,
PONDEROSA-C/S is designed to make a complete framework along with NMRFAM-SPARKY and PyMOL scripts that I make. If you provide .peaks as inputs, PONDEROSA-C/S converts to its internal format and exports NMRFAM-SPARKY peak lists. There are many resources on the web and YouTube how to use the “up” plugin in NMRFAM-SPARKY and @p short cut in PyMOL and they are very easy to follow.
Best,
Woonghee
--
Woonghee Lee, I.E.I.P., M.S., Ph.D.
Visiting Assistant Professor (Aug. 2020)
and
Assistant Professor (Sep. 2020 - )
Department of Chemistry
Campus Box 194, PO Box 173364
University of Colorado Denver
Denver, CO USA 80217-3364
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