Downloads

All files which are available for download here are exculsively for non--commercial, scientific use. You are required to cite the corresponding publications in any work you publish based on them. These files work(ed) for us but we cannot guarantee they work for you.

• Phosphatidic Acid:
  POPA bilayer configuration containing 128 lipids, counterions and salt in SPC water, Gromacs .gro file
  POPA forcefield, Gromacs .itp file
  

The forcefield bases partially on the so-called Berger force-field, the headgroup charges are calculated using quantum chemistry. The configuration originally was derived from a POPC simulation by the Tieleman group and after changing the model simulated for roughly 80 ns. For details please check the reference.

Reference: Allison N. Dickey, and Roland Faller: Examining the Contributions of Lipid Shape and Head Group Charge on Bilayer Behavior Biophys J 95(6) 2636-2646 (2008)



• Texas Red DHPE:
  Bilayer configuration containing 128 lipids (1 TR-DHPE and 127 DPPC), counterion in SPC water, Protein data bank .pdb file
  TR-DHPE forcefield, Gromacs .itp file
  

The forcefield bases partially on the so-called Berger force-field, the Texas Red headgroup charges are calculated using quantum chemistry. For details please check the reference

Reference: Michael J. Skaug, Marjorie L. Longo, and Roland Faller: Computational Studies of Texas Red DHPE - Model Building and Applications J Phys Chem B 113(25) 8758-8766 (2009)


Other groups which publish force-fields include:

Tieleman group at University of Calgary
Karttunen group at University of Western Ontario