NAMOT Pre-Release 2.2.0-pre4 In OSX 10.8 (Maybe Older Versions)

A recent visit to the College of Nanoscale Science and Engineering (CNSE) at SUNY Albany inspired a few new DNA ideas that I decided would be greatly simplified by having NAMOT available again for design. Having failed at the base install of the NAMOT 2 version and, unfortunately, not having NAMOT available in Fink for a simple installation, the solution became to build the pre-release from scratch. Ignoring the many errors one encounters while walking through an OSX/Xcode/Fink/X11 bootstrap, the final procedure worked well and without major problem. As usual, the error messages at varied steps are provided below because, I assume, those messages are what you’re searching for when you find your way here.

0. Required Installations

You’ll need the following installed for this particular build. I believe XCode is the only thing that you’ll have to pay for (if you don’t already have it. I seem to remember paying $5 through the App Store).

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A Most Unlikely Obvious Molecule: DNA And Its Consequences – Slides From The CNY Skeptics Talk

I’ve been fortunate twice this year to have the Central New York (CNY) Skeptics force me to commit to a presentation topics I thought were worth presenting. As a complement to the audio that will appear at some point on the CNY Skeptics site, I’ve posted the non-animated slides as a PDF below. And the press photo’s from a way-back Excelsior Cornet Band gig where I had too long a wait between playing and marching.


Download: DGAllis_CNY_Skeptics_DNA_Lecture_7_Nov_2012.pdf, 8.3 MB

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Sanger (And Illumina 1.3+ (And Solexa)) Phred Score (Q) ASCII Glyph Base Error Conversion Tables

Given the importance of the use of these scores both in FASTQ and MAQ (for MAQ (for me), specifically using alignment quality scores from Illumina sequencing runs to monitor run and sample quality), I was a bit surprised to not find some complete work-up of the meanings, the scores, the glyphs coordinated to the scores, and the encoding interpretations of these scores in one location. The two (three) tables shown here hopefully provide a meaningful summary.

I should qualify that much of the background for this page was taken from four key places. First is the wikipedia entry for FASTQ. Second is the wikipedia entry for Phred quality score. Third is the Rosetta Stone of Phred Score interpretation in the form of the open access article: P. J. A. Cock, C. J. Fields, N. Goto, M. L. Heuer and P. M. Rice, “The Sanger FASTQ file format for sequences with quality scores, and the Solexa/Illumina FASTQ variants.” Nucleic Acids Research, 2010, Vol. 38, No. 6, 1767–1771 doi:10.1093/nar/gkp1137. Fourth is seqanswers.com in various forms.

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bfast-0.6.5a, MUMmer-3.22, and Amos-3.0.0 Installs In Ubuntu 10.04 LTS (And Related)

Taking care of a DNA/RNA fragment alignment installation triple-threat with this post. These Ubuntu installs for largely problem-free, but one little trick is needed for Amos (this because of my use of “/opt” for my usual installation and compilation attempts and, more so, my not being interested in modifying the root PATH statement despite the constant use of sudo when building in “/opt”).

So, with the downloads of

bfast-0.6.5a (currently: sourceforge.net/apps/mediawiki/bfast/index.php?title=Main_Page)
MUMmer-3.22 (currently: mummer.sourceforge.net)
Amos-3.0.0 (currently: sourceforge.net/apps/mediawiki/amos/index.php?title=AMOS)

taken care of, the following process is performed.

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UNAFold 3.8, MFold Utilities 4.5/4.6 And Additional Component Installation (Using XCode Tools 3 And Fink 0.29.21) For OSX 10.6.x

NOTE: The version numbers for everything are given specifically because aspects of the installation process may change with different versions and, in the event, I will not necessarily know the answer to subsequent problems if major version changes include major changes to the below (and that should clear up the “qualifications” section).

The UNAFold (UNified Nucleic Acid Fold(ing)) nucleic acid folding and hybridization prediction program set (here using version 3.8) can by itself be built with few (and not important) errors in OSX with Xcode Tools 3. The actual running of UNAFold.pl produces several errors that do not affect the run but do affect the amount/format of the output. It is my assumption that any OS running a less-than “kitchen sink” installation of Linux/Unix (Ubuntu, gentoo and Damn Small Linux come to mind) will have these errors and will require subsequent installations of programs/libraries that pieces of UNAFold rely on for processing output into, specifically, images and PDF files. OSX has the same issue that is easy to handle using Fink (and less so trying to install otherwise completely unrelated programs to make these “dependencies” (programs and libraries) available to UNAFold). Once Fink is installed, it is a few-step process to build UNAFold, move the Mfold Utilities contents to their proper folders (and there is a small trick here as well), and generate a UNAFold-complete install for all your DNA/RNA needs.

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Amber And Ubuntu Part 1. Amber10 (Serial Execution) Installation In Ubuntu 8.10 (Intrepid Ibex)

Posted here is a procedure for building a serial execution (not parallel, that is en route as part of an upcoming post) version of Amber10 under Ubuntu 8.10 (Server or Desktop, makes no difference)…

[15 March 2009: In case you miss it while searching, the MPI build of Amber is provided in a future link.  Check out www.somewhereville.com/?p=437 for installation and commentary.]

Ubuntu continues to be a pleasantly stable and very, very clean Linux distribution (although my last Ubuntu post about a minor glitch was only a few weeks ago).  That said, for the typical research user perhaps not used to dealing with either Linux distributions or code compilation, it may appear to be a little too clean.  In my previous learning endeavors with Fedora and OpenSuse, I often found myself installing the entire DVD for fear of missing an important library or some random program (almost entirely unnecessary after you learn your way around a distribution, but when your hard drives break the 200 GB point, what’s a waste of 5 GB when you don’t have to dig up the DVD again?).  With the standard Ubuntu installation and an internet connection, your only problem becomes determining which programs and libraries are needed to complete a compilation from source.

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Metamodern – The Trajectory Of Technology

Eric Drexler is categorically the most knowledgeable and well-rounded scientist I have ever met. Period.

– From an interview with Sander Olsen for nanotech.biz, November 2005.

Friend, mentor, and co-author K. Eric Drexler has begun a new blog and I am thrilled to have at the click of a mouse the thoughts of a founding father of my field who remains a strong voice for its progress by seeing beyond the boundaries that define scientific disciplines.

metamodern.com

If all scientists had his mastery of insight and interdisciplinary mindset, I dare say we might be done by now.

And I subscribed to the feed, too.

www.somewhereville.com/?p=93
www.nanotech.biz
en.wikipedia.org/wiki/K._Eric_Drexler
e-drexler.com
metamodern.com
feeds.feedburner.com/Metamodern

Changes To ions.itp Format For AMBER Implementations In GROMACS 3.3.x

No idea how to best propagate a change in a text file (amber_ions.txt) needed for running a force field (ffAMBER) in an open source program (GROMACS), so letting the RSS aggregators do as much of the work as possible.

Alan Wilter S. da Silva, D.Sc., CCPN Research Associate,Department of Biochemistry, University of Cambridge (yes, that one), pointed out a formatting error in the previous version of my ions.itp file (posted on this site as amber_ions.itp, which only identifies it as an AMBER-specific file).

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Modifications To The ffG53a6.rtp And ffG53a5.rtp Residue Topology Files Required For Using GROMOS96-NAMOT-GROMACS v1

In my rush to get the GROMOS96NAMOTGROMACS script posted, I forgot that an additional piece of information is required to make this script work smoothly (well, at all). While the nucleic acid residues between the 3′ and 5′ ends are accounted for by the G-N-G script (DADE, DCYT, DGUA, DTHY), the 3′ and 5′ ends are not and require having new topology data generated so that all of the atoms on either end are accounted for as NAMOT and NAMOT2 provide them in .pdb format. The .rtp topology additions provided below take care of this.

WHAT’S INCLUDED: Two types of nucleic acids are accounted for with these topologies.

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sed-Based Script For Converting NAMOT And NAMOT2 DNA Output To GROMOS96 Format For GROMACS Topology Generation v1

NOTE: This script works with additions to the ffG53a5/6.rtp (residue topology) files. This information is available at Modifications To The ffG53a6.rtp And ffG53a5.rtp Residue Topology Files Required For Using GROMOS96-NAMOT-GROMACS v1.

The script below is the precursor to the ffAMBER/NAMOT/GROMACS script posted previously. This script takes the output of a NAMOT or NAMOT2 DNA structure generation (.pdb) and does all of the atom label and atom label position conversions, correct 3′and 5′terminal H atom assignments, and makes changes throughout the .pdb file to provide something that should flow seamlessly into the GROMACS pdb2gmx .top generator for the GROMOS96 force field.

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