[gmx-users] Re: Binary mixture

Vitaly V. Chaban vvchaban at gmail.com
Tue Sep 1 16:19:35 CEST 2009


I understand your task but I still did not understand your problem on
this way. First you should have the .pdb with methanol molecule
(coordinates) and the .pdb with DMF (coordinates). Then use genconf or
genbox to make a box of pure methanol (or DMF) and add another species
with genbox. It seems to be the fastest algorithm as for me.

To make another systems (with another mole fraction) simply delete the
molecules you do not need from the conf.gro and again use genbox to
add those molecules you currently need.
I hope my thoughts were clear.


On Tue, Sep 1, 2009 at 4:07 PM, Abhishek Banerjee<a.banerjee at ymail.com> wrote:
> Hi,
>        Thanx for your reply. I want create a mixture box of DMF and
> methanol. Then I want to change the mole fraction of any one of the
> component. But before that how can I equilibrate the model?
> thanx
> abhishek

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