Modules avx512: Difference between revisions

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| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: AmberTools consists of several independently developed packages that work well by themselves, and with Amber itself. The suite can also be used to carry out complete molecular dynamics simulations, with either explicit water or generalized Born solvent models. Homepage: https://ambermd.org/AmberTools.php URL: https://ambermd.org/AmberTools.php<br /><br /><br /></div>

| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: bgc implements Bayesian estimation of genomic clines to quantify introgression at many loci. Models are available for linked loci, genotype uncertainty and sequence errors. Models for genotype uncertainty and sequence error can be used to estimate genomic cline parameters from next-generation sequence data. Homepage: https://sites.google.com/site/bgcsoftware/ URL: https://sites.google.com/site/bgcsoftware/<br /><br /><br /></div>

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| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: Schrodinger-developed 2D Coordinate Generation Homepage: https://github.com/schrodinger/coordgenlibs URL: https://github.com/schrodinger/coordgenlibs<br /><br /><br /></div>

| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: FragGeneScan is an application for finding (fragmented) genes in short reads. Homepage: http://omics.informatics.indiana.edu/FragGeneScan/ URL: http://omics.informatics.indiana.edu/FragGeneScan/ Keyword:bio<br /><br /><br /></div>

| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: This is GLOST, the Greedy Launcher Of Small Tasks. Homepage: https://github.com/cea-hpc/glost Keyword:tools<br /><br /><br /></div>

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| Documentation: [[GROMACS]]<div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. This version has been compiled with CP2K for QM/MM calculations. Note: only 'gmx_mpi' and 'gmx_mpi_d' executables are available. See also: https://www.cp2k.org/tools:gromacs - CC-Wiki: GROMACS Homepage: http://www.gromacs.org URL: http://www.gromacs.org<br /><br /><br /></div>

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| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: GROMACS is a versatile package to perform molecular dynamics. This version has been modified to support RAMD, which is used to identify ligand exit routes from the buried binding pockets of receptors and investigate the mechanism of ligand dissociation. https://kbbox.h-its.org/toolbox/methods/molecular-simulation/random-acceleration-molecular-dynamics-ramd/ This is a GPU enabled build, containing both MPI and threadMPI binaries. Homepage: https://github.com/HITS-MCM/gromacs-ramd URL: https://github.com/HITS-MCM/gromacs-ramd<br /><br /><br /></div>

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| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: maeparser is a parser for Schrodinger Maestro files. Homepage: https://github.com/schrodinger/maeparser URL: https://github.com/schrodinger/maeparser<br /><br /><br /></div>

| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: METIS is a set of serial programs for partitioning graphs, partitioning finite element meshes, and producing fill reducing orderings for sparse matrices. The algorithms implemented in METIS are based on the multilevel recursive-bisection, multilevel k-way, and multi-constraint partitioning schemes. Homepage: http://glaros.dtc.umn.edu/gkhome/metis/metis/overview URL: http://glaros.dtc.umn.edu/gkhome/metis/metis/overview Keyword:math<br /><br /><br /></div>

| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: Minimac3 is a lower memory and more computationally efficient implementation of the genotype imputation algorithms in minimac and minimac2. Minimac3 is designed to handle very large reference panels in a more computationally efficient way with no loss of accuracy. Homepage: http://genome.sph.umich.edu/wiki/Minimac3 Keyword:bio<br /><br /><br /></div>

| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: MUMmer is a system for rapidly aligning entire genomes, whether in complete or draft form. AMOS makes use of it. Homepage: http://mummer.sourceforge.net/ URL: http://mummer.sourceforge.net/ Keyword:bio<br /><br /><br /></div>

| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: proj4-fortran is a f77 and f90 wrappers for proj4, a cartograohic projections library. Homepage: https://github.com/mhagdorn/proj4-fortran Keyword:geo<br /><br /><br /></div>

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| <div class="mw-collapsible mw-collapsed" style="white-space: pre-line;"><br />Description: NVIDIA TensorRT is a platform for high-performance deep learning inference Homepage: https://developer.nvidia.com/tensorrt URL: https://developer.nvidia.com/tensorrt Compatible modules: python/3.8, python/3.9, python/3.10, python/3.11<br /><br /><br /></div>