POPC @ 310K, Slipids force field.

Input parameter file and part of the resulting trajectory for a POPC bilayer simulation using the Slipids force field [1,2]. Initial structure, force field parameters and simulation parameters were taken from the Slipids web page (http://people.su.se/~jjm/Stockholm_Lipids/Downloads.html). The structure simulated at 303K was used (http://people.su.se/~jjm/Stockholm_Lipids/Downloads_files/POPC_303K.gro)

This data is used in the project "Matching lipid force fields with NMR data", see: http://nmrlipids.blogspot.fi.

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Files:

md.tpr – run input file for Gromacs versions 4.6 and above

md.xtc – The last 150 ns of a 200 ns long simulation. Data saved every 100 ps.

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[1] Joakim P. M. Jämbeck, Alexander P. Lyubartsev. Derivation and Systematic Validation of a Refined All-Atom Force Field for Phosphatidylcholine Lipids, J. Phys. Chem. B, 2012, 116 (10), 3164-3179

[2]  Joakim P. M. Jämbeck, Alexander P. Lyubartsev. An Extension and Further Validation of an All-Atomistic Force Field for Biological Membranes, J. Chem. Theory Comput., 2012, 8 (8), 2938-2948