[gmx-users] How to generate the initial coordinates file?

[Bao Kai]

Hi,  all,

I am new to Gromacs and MD.  I just went through a few tutorials on
Gromacs quickly.  I have a question now.

I know the structure of molecule A and B, such as the atoms
compositions and the relative position of the atoms and the charge.

Now, I want to use 500 A and 100 B to do the simulation. I want to
know how I can get the initial coordinate file or how I should start.

It seems all the tutorials use either one big protein molecule the add
some water or the coordinate files have been ready.

Thank you very much.

Cheers,
Kai