title: GROMOS-CKP POPS/POPC simulations (versions 1 and 2) 298 K with Berger/Chiu NH3 charges and PME
author: Thomas Piggot
description: GROMOS-CKP POPS/POPC simulations (298 K, starting structure from the CHARMM-GUI with the appropriate hydrogen atoms removed and with 22 POPS and 110 POPC lipids) performed with 1.4 nm cut-offs, PME and a long range dispersion correction. The charges for the NH3 part of the head group are the same as in the Berger PS simulations (originally taken from the Berger/Chiu PC head group). Two different simulations generated with different starting velocities are provided (the files are named v1 and v2 for these different simulations). The trajectories contain only the data from 400-500 ns of the simulations (as per the analysis provided on the nmrlipids blog) and additionally they have been processed with trjconv -skip 10 to keep the upload small.