Calculate NMR relaxation time from molecular dynamics trajectory file
Project description
NMRforMD is a python script to calculate NMR relaxation times from molecular dynamics trajectory files. Used in combination with MDAnalysis, it allows for the analysis of trajectory files from LAMMPS, GROMACS, or AMBER simulation package.
Information
NMRforMD is in development and likely to return errors. Please raise an issue here if you find one.
For details and a tutorial, have a look at the documentation.
Installation
Using pip, type in a terminal:
pip install nmrformdOr, clone this repository on your computer and use pip from the main directory:
git clone git@github.com:simongravelle/nmrformd.git
cd nmrformd/
pip install .Known issues
for very large trajectory file, the code requires a lot of memory
currently only residue are accepted to differentiate atoms from the same molecule/structure/residue
the code has mostly be tested with GROMACS trajectory file
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