AMBER Protein MD Setup tutorials using BioExcel Building Blocks (biobb)

Based on the official GROMACS tutorial.

This tutorial aims to illustrate the process of setting up a simulation system containing a protein, step by step, using the BioExcel Building Blocks library (biobb) wrapping the Ambertools MD package.

Copyright & Licensing

This software has been developed in the MMB group ...

Name: Incrementation and Fibonacci Access Level: public License Agreement: Apache2 Platform: COMPSs

Description

Brief Overview: Demonstrates COMPSs task parallelism with increment and Fibonacci computations. Helps to understand COMPSs.

Detailed Description:

1. Performs multiple increments of input values in parallel using COMPSs.
2. Concurrently calculates Fibonacci numbers using recursive COMPSs tasks.
3. Demonstrates task synchronization via compss_wait_on.

Execution

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The tool provides a calculation of the power spectrum of Stochastic Gravitational Wave Backgorund (SGWB) from a first-order cosmological phase transition based on the parameterisations of Roper Pol et al. (2023). The power spectrum includes two components: from the sound waves excited by collisions of bubbles of the new phase and from the turbulence that is induced by these collisions.

The cosmological epoch of the phase transition is described by the temperature, T_star and by the number(s) of ...

Post-genome assembly quality control workflow using Quast, BUSCO, Meryl, Merqury and Fasta Statistics. Updates November 2023. Inputs: reads as fastqsanger.gz (not fastq.gz), and assembly.fasta. New default settings for BUSCO: lineage = eukaryota; for Quast: lineage = eukaryotes, genome = large. Reports assembly stats into a table called metrics.tsv, including selected metrics from Fasta Stats, and read coverage; reports BUSCO versions and dependencies; and displays these tables in the workflow ...

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COVID-19: variation analysis on ARTIC PE data

The workflow for Illumina-sequenced ampliconic data builds on the RNASeq workflow for paired-end data using the same steps for mapping and variant calling, but adds extra logic for trimming amplicon primer sequences off reads with the ivar package. In addition, this workflow uses ivar also to identify amplicons affected by primer-binding site mutations and, if possible, excludes reads derived from such ...

Calculates the Fibonacci series up to a specified length.

Assembly with Hifi reads and Trio Data

Generate phased assembly based on PacBio Hifi Reads using parental Illumina data for phasing

Inputs

1. Hifi long reads [fastq]
2. Concatenated Illumina reads : Paternal [fastq]
3. Concatenated Illumina reads : Maternal [fastq]
4. K-mer database [meryldb]
5. Paternal hapmer database [meryldb]
6. Maternal hapmer database [meryldb]
7. Genome profile summary generated by Genomescope [txt]
8. Bloom Filter
9. Name of first haplotype
10. Name of second haplotype ...

Name: Matmul GPU Case 1 Cache-ON Contact Person: cristian.tatu@bsc.es Access Level: public License Agreement: Apache2 Platform: COMPSs Machine: Minotauro-MN4

Matmul running on the GPU leveraging COMPSs GPU Cache for deserialization speedup. Launched using 32 GPUs (16 nodes). Performs C = A @ B Where A: shape (320, 56_900_000) block_size (10, 11_380_000)             B: shape (56_900_000, 10)   block_size (11_380_000, 10)             C: shape (320, 10)                block_size ...