CHARMM36 POPC GROMACS 5.0.6 500 ns (started from TJP files)

<p>CHARMM36 force field POPC simulations performed using GROMACS version 5.0.6 started from structure and POPC topology obtained from http://pubs.acs.org/doi/abs/10.1021/ct3003157 and the CHARMM36 force field parameters from http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs. Results are included for simulations using both an 8 Å and 10 Å switching point for the van der Waals interactions, with 2 x 500 ns for each of these cut-off schemes (versions with different starting velocities are labelled as v1 and  v2). The trajectories have been processed using trjconv -skip 10 to make the files smaller for uploading, although the initial analysis was performed on the complete simulations.</p>