Simulated water models with Apoferritin for use in cryo-EM image simulations with amorphous ice

This dataset contains the atomic coordinates of several water models produced using the NAMD molecular dynamics software. The contents of each file is listed below. <strong><em>water_81_coords.pdb</em></strong> - water only cubic box side length 81A <strong><em>water_243_coords.pdb</em></strong> - water only cubic box side length 243A <strong><em>water_486_coords.pdb</em></strong> - water only cubic box side length 486A <strong><em>water_645_coords.pdb</em></strong> - water only cubic box side length 645A <strong><em>unconstrained_apo_298_coords.pdb</em></strong> - water and Apoferritin where Apoferritin atoms are unconstrained <strong><em>constrained_apo_298_coords.pdb</em></strong> - water and Apoferritin where Apoferritin atoms are constrained <strong><em>77_constrained_apo_scaled.pdb</em></strong> - water and constrained Apoferritin scaled to lower water density <strong><em>77_unconstrained_apo_scaled.pdb</em></strong> - water and unconstrained Apoferritin scaled to lower water density