On Tue, Sep 19, 2017 at 6:18 AM, Domenico Marson <domenico87.gmail.com>
wrote:
> Hello,
> I'm really glad you have developed pytraj, it has positively changed the
> processing of my trajectories.
>
> In cpptraj it is possible to obtain the gyration tensor of a selection
> simply giving the appropriate option to the "radgyr" command. I'm trying to
> achieve the same thing in pytraj, but I'm not able to find any way of doing
> it...
Hi,
it's not exposed in pytraj yet. But you can do the trick by passing the
option to "mask" option.
pytraj.radgyr(traj, mask='.CA')
pytraj.radgyr(traj, mask='.CA your_option')
Let me know if that works
Hai
Am I missing something or it's an option not implemented? Can someone
> point me in the right direction?
>
> Many thanks for your help,
>
> Regards,
> Domenico.
>
> --
> *Domenico Marson, Ph.D.*
> Department of Engineering and Architecture (DEA) Postdoctoral Fellow
> Molecular Simulation Engineering (MOSE) Laboratory
>
> University of Trieste
>
> Skype: domenicomars
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Received on Tue Sep 19 2017 - 06:00:02 PDT
