[gmx-users] g_dipoles problem!

[nanyu101 at sina.com]

Dear gmx-users,

   I have tried to compare two helices dipoles. The methods and results were listed as follows.

1. I try to calculate two helices A and B alone firstly...

g_dipoles -f A.pdb -s A.tpr -o A.xvg
g_dipoles -f B.pdb -s B.tpr -o B.xvg

A_dipole : B_dipole = 3 : 2

2. These A and B models were inserted into lipid bilayer and these systems were added water, but I have not done any calculations before calculating the dipoles....

g_dipoles -f A.pdb -s A.tpr -n A.ndx -o A.xvg
g_dipoles -f B.pdb -s B.tpr -n B.ndx -o B.xvg

A_dipole : B_dipole = 1 : 8

So I do not know why this has happened......

And then I have tried to calculate every group's dipole of A and B systems, such as lipid bilayer and SPC water.....

3. the SPC water's dipole....
g_dipoles -f A.pdb -s A.tpr -n A.ndx -o A.xvg
g_dipoles -f B.pdb -s B.tpr -n B.ndx -o B.xvg

A_water_dipole : B_water_dipole = 12 : 1

4. When I try to calculate the dipoles of the lipid bilayer... the system told me "Segmentation faults" after I chose the lipid bilayer index number....

So would you please tell me what the matter is? Many thanks....

Best wishes,
nanyu
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