title: MD simulation of the crystal unit cell of the second PDZ domain of LNX2 protein
author: Eugene Klyshko
description: This molecular dynamics simulation data is provided as part of the manuscript  "LAWS: Local Alignment for Water Sites - a method to analyze crystallographic water in simulations". The code for the algorithm is provided: on github 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.  Force field + water model: CHARMM36m + CHARMM-modified TIP3P Number of atoms: 9650 Number of time frames:  100,000 with 10-ps stride The details of the simulations are provided in the manuscript.