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).

Related Organizations

University of Lyon System
France
French National Centre for Scientific Research
France

Keywords

MD simulations, Lipid bilayers, lipid bilayers, NAMD, DPPC

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