[gmx-users] Can we connect two boxes together for the simulation?

[Dr. Vitaly Chaban]

Nohow.

Numbers in GRO files serve exclusively decorative function.


Dr. Vitaly Chaban





On Tue, Jun 4, 2013 at 4:12 PM, Bao Kai <paeanball at gmail.com> wrote:

> Hi,
>
>
> I guess the renumbering of the atoms and molecules will be a problem,
> especially when the two boxes contain the same type of the molecules.
>
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> How can we handle that?
>
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> Thanks.
>
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> Best,
>
> Kai
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>
> editconf is a nice tool to create vacuum in your box. You can then insert
> one of your box into another box using cat box1.gro box2.gro, just remove
> the very last line in box1.gro.
>
> Dr. Vitaly Chaban
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> On Tue, Jun 4, 2013 at 2:46 PM, Bao Kai <paeanball at gmail.com
> <http://lists.gromacs.org/mailman/listinfo/gmx-users>> wrote:
>
> >* Hi, all,*>**>* I want to do NPT simulations with different compositions
> first. Then I want*>* to connect the two boxes to continue the NPT
> simulation.*>**>* I mean, after simulations, we get two boxes with
> different compositions.*>**>* Can we do that with gromacs? or how can we do
> that?*>**>* Thanks.*>**>* Best,*>* Kai*>* --*>* gmx-users mailing list
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