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.

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* 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

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* dppc_c36_AU.equil.2.dcd : trajectory file of 2635 frames every 20 ps.

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* measure_SCD_heads.tcl : file used to measure order parameters for the head hydrogens using vmd-1.9

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*namd_input.tar files usefull to launch the simulations using NAMD(2.10).