NAMD Simulation of Pure POPC Membranes with CHARMM36 Force Field

<p><strong>System:</strong> POPC membrane with 72 (36 x 36) lipids</p> <p><strong>Number of POPC: </strong>72</p> <p><strong>Number of Waters:</strong> 2520</p> <p><strong>Water model: </strong>TIP3P&nbsp;[WL&nbsp;Jorgensen,&nbsp;J Chandrasekhar, JD&nbsp;Madura, RW&nbsp;Impey, ML&nbsp;Klein&nbsp;<em>J. Chem. Phys.</em>&nbsp;<strong>79</strong>&nbsp;926 (1983)].</p> <p><strong>Force Field:</strong> CHARMM36</p> <p><strong>Simulation engine:</strong> NAMD Git-2020-02-27 for Linux-x86_64-multicore-CUDA [Phillips et al., J. Comp. Chem. 26:1781-1802 (2005)]</p> <p><strong>Number of independent repeats per setup:&nbsp;</strong>1.<br> <strong>Trajectory lengths per repeat:</strong> 100 ns.<br> <strong>Previously equilibrated for:</strong> 0 ns.<br> <strong>Sampling rate:</strong>&nbsp;every 100 ps.</p> <p><strong>Time integration step:</strong>&nbsp;2 fs. (For further info, please see the .inp file)</p> <p>&nbsp;</p> <p>&nbsp;</p>