[gmx-users] Problem with packmol

Ananya Debnath ananya.iisc at gmail.com
Sun Dec 16 19:26:53 CET 2007

Hi All,

 I am trying to build a bilayer using packmol. The composition is
BTMAC, Stearyl alcohol and water. I am using ffCADMOL force-field. By
packmol when I am trying to build the bilayer initial structure, the
molecules are not straight, but BTMAC and stearyl alcohol are in
zig-zag fashion. I tried with various initial structure where the
z-axis would be longer. But it creates a space (gap) between the
bilayer, still the molecules are not straight.. If I try to minimize
the energy of the system in GROMACS it is blowing up. Any suggestion
regarding the packing of the structure would be highly appreciated.

 Thanks and Regards,

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