MD simulation of the crystal unit cell of the second PDZ domain of LNX2 protein

This molecular dynamics simulation data is provided as part of the manuscript "<strong>LAWS: Local Alignment for Water Sites - a method to analyze crystallographic water in simulations</strong>". The code for the algorithm is provided: on github<br> <br> The system contains one unit cell of the crystal (PDB ID: 5E11) with 4 symmetrically related protein chains. The total simulation length is 1 microsecond. <strong>Force field + water model</strong>: CHARMM36m + CHARMM-modified TIP3P<br> <strong>Number of atoms</strong>: 9650<br> <strong>Number of time frames:</strong> 100,000 with 10-ps stride<br> <em>The details of the simulations are provided in the manuscript.</em>