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

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