[gmx-users] Get some specific frames of traj

[Justin Lemkul]

On 7/7/13 1:14 PM, Shima Arasteh wrote:
> Dear gmx users,
>
> I have a 10 ns simulation trajectory, and like to get some particular frames of it. In fact I want to find the frames in which a specified coordinate is filled with a water molecule, and then pick that frame as an initial structure for the next steps.
>
> Is there any script implemented in GROMACS tools or any advantageous tool in this approach?
>

g_select to find the frames of interest, then trjconv -dump to write them out.

-Justin

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Justin A. Lemkul, Ph.D.
Postdoctoral Associate

Department of Pharmaceutical Sciences
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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