LDAT (v0.1b)

Python: Ligand densities Analsyis tool for Molecular Dynamics trajectories.

Requirements:

• Python3.6, numpy 1.15
• mdanalysis

At present: works only for water molecules

Searches for water centered around a residue 'x' with radius 'y' nm and reports densities at each point in the grid.

Usage:

Download and place the code in: /home/whoami/ldat

LDATPATH="/home/whoami/ldat" export PATH=$PATH:$LDATPATH/bin export PYTHONPATH=$PYTHONPATH:$LDATPATH

in terminal: gmx_ldat.py -h