Simulations of POPC bilayers and monolayers at three different sizes. CHARMM36 with OPC water model

Simulations of POPC bilayers and monolayers with the CHARMM36 force field and OPC water. Three system sizes are used: small ("s", 64 lipids), medium ("m", 256 lipids), and large ("l", 1024 lipids). All simulations are 1 µs long. The simulations are performed using GROMACS, and for each system the following are provided for bilayers (without "mono" in the name) and monolayers (with "mono" in the name):

run input file (tpr)

energy file (edr)

trajectory file (xtc)

checkpoint file (cpt) 

final structure (gro)

Additionally, the following are shared by the monolayer and bilayer, and their naming convention follows the bilayer one.

index file (ndx)

topology file (top)

The simulation parameter files (mdp) are provided separately for bilayers and monolayers. The molecular topologies (top) are included in TOP.tar.

The CHARMM36 force field is obtained from http://mackerell.umaryland.edu/charmm_ff.shtml