Bioinformatics supports to researchers
Customized training in Bioinformatics for researchers and faculty members
Support in Installing, implementing and maintaining software on computer.
Create awareness for taking preventive measure against data security
Organize workshops on thrust ares of Bioinformatics
Research Training to students of Biotechnology and Bioinformatics

More at http://bioinfo.bisr.res.in/index.php

More at file:///home/urbe/Downloads/diamond_manual.pdf

http://www.nature.com/nmeth/journal/v12/n1/full/nmeth.3176.html

Address of the bookmark: https://github.com/bbuchfink/diamond

http://abi.inf.uni-tuebingen.de/Services/YLoc/webloc.cgi

Address of the bookmark: https://abi.inf.uni-tuebingen.de/Research/Systems%20Biology/protein-subcellular-localization

3D-Dock Suite

Global rigid search: FFTShape complementarity and electrostatics

Re-scoring and clustering. Refinement of interface side-chains

3D-Garden

Global rigid search in ensamble

Shape complementarity and Lennard–Jones potential

Side chain and backbone dihedral refinement

DOT

Global rigid search: FFTShape complementarity, electrostatics and VDWNone

Escher NG

Global rigid searchShape complementarity, hydrogen bonds and electrostatic

Integrated in VEGA

GRAMM 

Global rigid search: FFT. smooth protein surface representation for soft docking

Shape complementarity and Lennard-Jones potential

Clustering of conformations

GRAMM-X 

Global rigid search: FFT. smooth protein surface representation for soft docking

Shape complementarity and Lennard-Jones potentialminimization and re-scoring with multiple filters

HEX

Global rigid search: Fourier correlation of spherical harmonics

Shape complementarity

HADDOCK

Global rigid searchElectrostatic ,VDW and desolvation energy termsMD simulated annealing refinement . Filtering based on external data. 

ICM

Global rigid search: Monte CarloEmpirical scoring function

Clustering and selection of conformations. Refinement of interface side-chains and re-scoring

MolFit 

Global rigid search: FFTShape complementarity

Clustering of good solutions, filtering using a priori information and small, local rigid rotations around selected conformations

PatchDock

Global rigid searchShape complementarity and atomic desolvation energy

Clustering of conformations

PyDock

Global rigid search:FFTShape complementarity

rescoring by binding electrostatics and desolvation energy

RosettaDock

Local rigid search: Monte Carlo with low and high resolution structure representation levels

Different scoring parameters for the different resolutions 

ZDOCK

Global rigid search: FFTShape complementarity, desolvation energy, and electrostatics.

Energy minimization and re-scoringFree for academics

Point to note:

The proper treatment of flexibility in protein–protein docking is still an active field of research. You first should analyzed your proteins in order to define their conformational space and then choose the most suitable method for your docking problem.

This page is a HOWTO guide for setting up a SLURM installation, currently focused on a CentOS 7 Linux OS. Please send feedback to Ole.H.Nielsen /at/ fysik.dtu.dk.

See the SLURM homepage (also https://computing.llnl.gov/linux/slurm/).

Address of the bookmark: https://wiki.fysik.dtu.dk/niflheim/SLURM

mod_rewrite provides a flexible and powerful way to manipulate URLs using an unlimited number of rules. Each rule can have an unlimited number of attached rule conditions, to allow you to rewrite URL based on server variables, environment variables, HTTP headers, or time stamps.

mod_rewrite operates on the full URL path, including the path-info section. A rewrite rule can be invoked in httpd.conf or in .htaccess. The path generated by a rewrite rule can include a query string, or can lead to internal sub-processing, external request redirection, or internal proxy throughput.

Further details, discussion, and examples, are provided in the detailed mod_rewrite documentation.

• sudo a2enmod rewrite

• sudo systemctl restart apache2

• sudo nano /etc/apache2/sites-available/000-default.conf

Write this

<VirtualHost *:80>
    <Directory /var/www/html>
        Options Indexes FollowSymLinks MultiViews
        AllowOverride All
        Require all granted
    </Directory>

    . . .
</VirtualHost>

Address of the bookmark: https://www.digitalocean.com/community/tutorials/how-to-rewrite-urls-with-mod_rewrite-for-apache-on-ubuntu-18-04

1. MISA: MISA (MIcroSAtellite) is a web-based tool that can identify SSRs in DNA sequences. It can be used to analyze nucleotide sequences from various organisms and can identify perfect, compound, and imperfect SSRs.

2. SSR Locator: SSR Locator is a web-based tool that identifies SSRs in both DNA and RNA sequences. It can identify perfect, compound, and imperfect SSRs, and can also filter out low complexity regions.

3. SciRoKo: SciRoKo is a software tool that can identify SSRs in DNA sequences. It can be used to analyze genomic and transcriptomic sequences from various organisms and can identify perfect, compound, and imperfect SSRs.

4. Primer3: Primer3 is a web-based tool that designs PCR primers for SSRs. It can design primers for perfect and imperfect SSRs, and can be used to design primers for SSRs in various organisms.

5. QDD: QDD (Quick Detection of Duplication) is a software tool that can identify SSRs in DNA sequences and can also identify duplicate loci. It can be used to analyze genomic and transcriptomic sequences from various organisms.

These are just a few examples of the many bioinformatics tools available for exploring SSRs. Depending on your specific needs and research questions, you may find that other tools are more appropriate for your analysis.

The following table shows SLURM commands on the SOE cluster.

For more information, run man on the commands above. See some examples below.

1. Info about the partitions and nodes
List all the partitions available to you and the nodes therein:

sinfo

Nodes in state idle can accept new jobs.

Show a partition configuratuin, for example, SOE_main

scontrol show partition=SOE_main

Show current info about a specific node:

scontrol show node=<nodename>

You can also specify a group of nodes in the command above. For example, if your MPI job is running across soenode05,06,35,36, you can execute the command below to get the info on the nodes you are interested in:

scontrol show node=soenode[05-06,35-36]

An informative parameter in the output to look at would be CPULoad. It allows you to see how your application utilizes the CPUs on the running nodes.

2. Submit scripts
The header in a submit script specifies job name, partition (queue), time limit, memory allocation, number of nodes, number of cores, and files to collect standard output and error at run time, for example

#!/bin/bash

#SBATCH --job-name=OMP_run     # job name, "OMP_run"
#SBATCH --partition=SOE_main   # partition (queue)
#SBATCH -t 0-2:00              # time limit: (D-HH:MM) 
#SBATCH --mem=32000            # memory per node in MB 
#SBATCH --nodes=1              # number of nodes
#SBATCH --ntasks-per-node=16   # number of cores
#SBATCH --output=slurm.out     # file to collect standard output
#SBATCH --error=slurm.err      # file to collect standard errors

If the time limit is not specified in the submit script, SLURM will assign the default run time, 3 days. This means the job will be terminated by SLURM in 72 hrs. The maximum allowed run time is two weeks, 14-0:00.
If the memory limit is not requested, SLURM will assign the default 16 GB. The maximum allowed memory per node is 128 GB. To see how much RAM per node your job is using, you can run commands sacct or sstat to query MaxRSS for the job on the node - see examples below.
Depending on a type of application you need to run, the submit script may contain commands to create a temporary space on a computational node - see the discussion about using the file systems on the cluster.
Then it sets the environment specific to the application and starts the application on one or multiple nodes - see sbatch sample scripts in directory /usr/local/Samples on soemaster1.hpc.rutgers.edu.
You can submit your job to the cluster with sbatch command:

sbatch myscript.sh

3. Query job information
List all currently submitted jobs in running and pending states for a user:

squeue -u <username>

Command squeue can be run with format options to expose specific information, for example, when pending job #706 is scheduled to start running:

squeue -j 706 --format="%S"

START_TIME
2015-04-30T09:54:32

More info can be shown by placing additional format options, for example:

squeue -j 706 --format="%i %P %j %u %T %l %C %S"

JOBID PARTITION   NAME    USER STATE   TIMELIMIT  CPUS START_TIME
706   SOE_main  Par_job_3 mike PENDING 3-00:00:00 64   2015-04-30T09:54:32

To see when all the jobs, pending in the queue, are scheduled to start:

squeue --start 

List all running and completed jobs for a user

sqlog -u <username>

or

sqlog -j <JobID>

The following appreviations are used for the job states:

       CA   CANCELLED      Job was cancelled.

       CD   COMPLETED      Job completed normally.

       CG   COMPLETING     Job is in the process of completing.

       F    FAILED         Job termined abnormally.

       NF   NODE_FAIL      Job terminated due to node failure.

       PD   PENDING        Job is pending allocation.

       R    RUNNING        Job currently has an allocation.

       S    SUSPENDED      Job is suspended.

       TO   TIMEOUT        Job terminated upon reaching its time limit.

You can specify the fields you would like to see in the output of sqlog:

sqlog --format=list

The command below, for example, provides Job ID, user name, exit state, start date-time, and end date-time for job #2831:

sqlog -j 2831 --format=jid,user,state,start,end

List status info for a currently running job:

sstat -j <jobid>

A formatted output can be used to gain only a specific info, for example, the maximum resident RAM usage on a node:

sstat --format="JobID,MaxRSS" -j <jobid>

To get statistics on completed jobs by jobID:

sacct --format="JobID,JobName,MaxRSS,Elapsed" -j <jobid>

To view the same information for all jobs of a user:

sacct --format="JobID,JobName,MaxRSS,Elapsed" -u <username>

To print a list of fields that can be specified with the --format option:

sacct --helpformat

For example, to get Job ID, Job name, Exit state, start date-time, and end date-time for job #2831:

sacct -j 2831 --format="JobID,JobName,State,Start,End"

Another useful command to gain information about a running job is scontrol:

scontrol show job=<jobid>

4. Cancel a job
To cancel one job:

scancel <jobid>

To cancel one job and delete the TMP directory created by the submit script on a node:

sdel <jobid>

To cancel all the jobs for a user:

scancel -u <username>

To cancel one or more jobs by name:

scancel --name <myJobName>