We describe PTRAJ and its successor CPPTRAJ, two complementary, portable, and freely available computer programs for the analysis and processing of time series of three-dimensional atomic positions (i.e., coordinate trajectories) and the data therein derived. Common tools include the ability to manipulate the data to convert among trajectory formats, process groups of trajectories generated with ensemble methods (e.g., replica exchange molecular dynamics), image with periodic boundary conditions, create average structures, strip subsets of the system, and perform calculations such as RMS fitting, measuring distances, B-factors, radii of gyration, radial distribution functions, and time correlations, among other actions and analyses. Both the PTRAJ and CPPTRAJ programs and source code are freely available under the GNU General Public License version 3 and are currently distributed within the AmberTools 12 suite of support programs that make up part of the Amber package of computer programs (see http://ambe...

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

Background
Secondary structure forms an important intermediate level of description of nucleic acids that encapsulates the dominating part of the folding energy, is often well conserved in evolution, and is routinely used as a basis to explain experimental findings. Based on carefully measured thermodynamic parameters, exact dynamic programming algorithms can be used to compute ground states, base pairing probabilities, as well as thermodynamic properties.

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ViennaRNA Package 2.0

We evaluate 179 classifiers arising from 17 families (discriminant analysis, Bayesian, neural networks, support vector machines, decision trees, rule-based classifiers, boosting, bagging, stacking, random forests and other ensembles, generalized linear models, nearest-neighbors, partial least squares and principal component regression, logistic and multinomial regression, multiple adaptive regression splines and other methods), implemented in Weka, R (with and without the caret package), C and Matlab, including all the relevant classifiers available today. We use 121 data sets, which represent the whole UCI data base (excluding the large-scale problems) and other own real problems, in order to achieve significant conclusions about the classifier behavior, not dependent on the data set collection. The classifiers most likely to be the bests are the random forest (RF) versions, the best of which (implemented in R and accessed via caret) achieves 94.1% of the maximum accuracy overcoming 90% in the 84.3% of the data sets. However, the difference is not statistically significant with the second best, the SVM with Gaussian kernel implemented in C using LibSVM, which achieves 92.3% of the maximum accuracy. A few models are clearly better than the remaining ones: random forest, SVM with Gaussian and polynomial kernels, extreme learning machine with Gaussian kernel, C5.0 and avNNet (a committee of multi-layer perceptrons implemented in R with the caret package). The random forest is clearly the best family of classifiers (3 out of 5 bests classifiers are RF), followed by SVM (4 classifiers in the top-10), neural networks and boosting ensembles (5 and 3 members in the top-20, respectively).

/pdf/do-we-need-hundreds-of-classifiers-to-solve-real-world-1igtahh9y9.pdf

Do we need hundreds of classifiers to solve real world classification problems

Summary: We have implemented a high-performance computing (HPC) version of ProtTest that can be executed in parallel in multicore desktops and clusters. This version, called ProtTest 3, includes new features and extended capabilities.

Availability: ProtTest 3 source code and binaries are freely available under GNU license for download from http://darwin.uvigo.es/software/prottest3, linked to a Mercurial repository at Bitbucket (https://bitbucket.org/).

Contact: dposada@uvigo.es

Supplementary information:Supplementary data are available at Bioinformatics online.

ProtTest 3

Summary: We have implemented a High Performance Computing (HPC) version of ProtTest (Abascal et al., 2007) that can be executed in parallel in multi-core desktops and clusters. This version, called ProtTest 3, includes new features and extended capabilities. Availability: ProtTest 3 source code and binaries are freely available under GNU license for download fromhttp://darwin.uvigo.es/ software/prottest3, linked to a Mercurial repository at Bitbucket

ProtTest 3: fast selection of best-t models of protein evolution

At its most elemental level, OpenMP is a set of compiler directives and callable runtime library routines that extend Fortran (and separately, C and C++ to express shared memory parallelism. It leaves the base language unspecified, and vendors can implement OpenMP in any Fortran compiler. Naturally, to support pointers and allocatables, Fortran 90 and Fortran 95 require the OpenMP implementation to include additional semantics over Fortran 77. OpenMP leverages many of the X3H5 concepts while extending them to support coarse grain parallelism. The standard also includes a callable runtime library with accompanying environment variables.

R. Menon

Papers

OpenMP: an industry standard API for shared-memory programming