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Scripts & Code

First a listing of some scripts and programs that I have accumulated over time (more to be added when I have time). These are typically designed to aid analysis and processing of solid state NMR data. Please let me know if you find them useful, and especially if you find some bugs of course. Note that many of these rely on the use of some very nice freely available software packages listed further down.

NMRPipe-related scripts

nmrPipe/nmrDraw configuration script
I made some fairly trivial modifications to the nmrpipe initialization file to allow nmrDraw/Pipe usage from my default Bash shell. The modified file is available here

Adding/combining datasets
A convenient gui for the adding together of identical datasets using the nmrPipe program addNMR: combiner.tcl

Analysis of oriented ²H NMR data

The following two programs were written for analyzing ²H NMR spectra of specifically deuterated peptides in macroscopically aligned membrane systems. Please feel free to contact me if these could be of interest to you. While being designed for helical WALP (or gramicidin) peptides systems, both programs largely rely on PDB structure files for input, so should/might be applicable to non-ideal or non-helical structural motifs.

TrpFit - a program for matching tryptophan orientational constraints from the peptide backbone and indole geometry to ²H line shapes measured in aligned membrane systems.
GALA - a program for determining peptide tilt angles from Ala-CD₃ splittings measured in aligned membrane systems.

External NMR Software Packages

This is an overview of various programs that I use or have used, with some notes and links. Note that I specifically mention the RSS links of various user groups. These provide a convenient way to keep up with changes, news and useful questions and answers.

Sparky Assignment Software

Link: Sparky Home Page

User-groups, etc: Yahoo User Group - RSS Feed of User Group

Notes:
I had to make sure the new version 3.112 could find the libstdc++.so.6 library of GCC v4, on SUSE v9.3:
ln -s /usr/lib/gcc/i586-suse-linux/4.1.0/libstdc++.so.6 /usr/lib/libstdc++.so.6
(This is probably not needed on various other linux distributions, especially if more recent).