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

<p>This molecular dynamics&nbsp;simulation data is provided as part of the manuscript&nbsp; &quot;<strong>LAWS: Local Alignment for Water Sites - a&nbsp;method to analyze crystallographic water in simulations</strong>&quot;. The code for the algorithm is provided:&nbsp;<a href="https://github.com/rauscher-lab/LAWS">on github</a><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.&nbsp;</p> <p><strong>Force field + water model</strong>: CHARMM36m + CHARMM-modified TIP3P<br> <strong>Number of atoms</strong>:&nbsp;9650<br> <strong>Number of time frames:</strong>&nbsp; 100,000 with 10-ps stride<br> <em>The details of the simulations are provided in the manuscript.</em></p>