Clean Gromacs backup files

Note to self.
Add the following lines to .bashrc file to clean Gromacs backups :

# clean Gromacs backups in the current directory
alias cleangromacsbackups="rm -f \#*\#"
# clean Gromacs backups recursively (for the fearless warriors)
alias cleangromacsbackups_rec="find ./ -name \#*\# | xargs -r rm"

Be careful with the second command...

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pdb to fasta conversion with Bash

Here is a simple pdb to fasta format conversion tool. The purpose was to extract residue sequence from atomic coordinates (ATOM lines).

Note that the sequence extracted this way corresponds to residues which are really present in the 3D structure. This could be different from the sequence obtained from the …

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Find + xargs = powerful combo

With the Unix commands find and xargs you have the ability to find any files on your hard drive while being able to manipulate them individually. Here are few examples:

find ./ -type f -name "*.php"  | xargs -r rename "s/php/html/"

Find all files (-type f) with extension .php -name …

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Protein blocks

Protein blocks are structural prototypes defined by de Brevern et al. [1] (see also references [2] & [3]). Their main interest is to modelize a 3-dimension local structure into a 1-dimension sequence. In principle, any conformation of any amino acid could be represented by one of the sixteen available protein blocks …

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