/Uni_handy_scripts

Primary LanguagePython

Uni_handy_scripts

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This repository contains small scripts that can make the life of a computational chemist easier! :)

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  • write_q_sub.py: Writes input files for submission in Eddie.

  • write_com.py: Writes Gaussian input files.

  • pd_parameterisation.py: Changes top/oplsaa/ffnonbonded.itp parameters in GROMACS topology directory.

  • statistics.py: Delivers the mean, min and max value of an .xvg file for analysis.

  • parameter_conv.py: Converts AMBER parameters to OPLSAA compatible ones.