[gmx-users] Remove water molecules from .tpr file

[Justin Lemkul]

On 1/27/20 12:15 PM, John Whittaker wrote:
> Hi Navneet,
>
> You can probably delete the water molecules and ions from your .gro file
> and run all the necessary files through grompp again.
>
> This should generate a new dummy .tpr file you can use that matches your
> trajectory file.

It's even easier than that. Just use gmx convert-tpr with a matching 
index group and it will save a new .tpr file with the desired subset of 
atoms.

-Justin

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Justin A. Lemkul, Ph.D.
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