[gmx-users] Re: Binary mixture

Vitaly V. Chaban vvchaban at gmail.com
Tue Sep 1 15:07:06 CEST 2009


Your objects look very familiar for me. :)

One can't make .gro from .itp. You should first make .pdb with
coordinates. By the way gromacs works with .pdb directly.

Good luck,

>                  Thanks a lot for your reply. Actually I will tell you the problem. I want a binary mixture of DMF and methanol. Then I want to study the self diffusion coefficient as function of mole fraction of ant of the component. Now I got a reference about DMF. They used CS2 model with six interaction sites of DMF. So I took all the parameters and wrote a separate itp file.

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