Hydrated DPPC, MD simulation trajectory and related files for UA charmm36 model by Lee et al 2014

MD simulation files 72 hydrated DPPC + 2189 water TIP3P NPgT P=1atm, gamma=0, T=323K (liquid crystalline phase) 20 ns equilibration (not here) 50 ns trajectory (dcd file) Model : Lee S, Tran A, Allsopp M, Lim JB, Hénin J, Klauda JB. CHARMM36 United Atom Chain Model for Lipids and Surfactants. J Phys Chem B. 2014;118(2):547-556. doi:10.1021/jp410344g. ---- * bilayer-72DPPC-c36-AU.psf : NAMD2.10 structure file Obtained with psfgen utility, using 1) topology from Lee et al. 2014 2) positions from J. Klauda. http://terpconnect.umd.edu/~jbklauda/research/download.html ---- * dppc_c36_AU.equil.2.dcd : trajectory file of 2635 frames every 20 ps. --- * measure_SCD_heads.tcl : file used to measure order parameters for the head hydrogens using vmd-1.9 --- *namd_input.tar files usefull to launch the simulations using NAMD(2.10).