Hydrated DPPC, MD simulation trajectory and related files for UA charmm36 model by Lee et al 2014
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https://zenodo.org/records/16978
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资源简介：
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).
创建时间：
2020-01-24
