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Random useful tools for computational chemistry and beyond

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Random

A set of random useful tools.

compenv.pl

A Perl script to compare two environments.

Usage example:

env > a.log # in env 1

env > b.log # in env 2

compenv.pl a.log b.log

parseseletext.pl

A way to parse selection output from CHARMM to use in VMD.

Usage example:

(in CHARMM): define neartest select ( segid TEST .around. 8 .and. segid PROA ) show end

(copy this and paste to the file "neartest.dat")

parseseletext.pl < neartest.dat

(copy this and paste to VMD window)

putinzeros.pl

Inserts padding zeros into a list of file names.

Usage example:

putinzeros.pl myfiles*.pdb

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Random useful tools for computational chemistry and beyond

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