Hi Dan,
Thank you very much. It's very helpful.
'vector box out box.dat' and 'ncdump -v cell_lengths md.nc > box.dat' work perfectly for me.
Best,
Yuan
-----Original Message-----
From: Daniel Roe <daniel.r.roe.gmail.com>
Sent: Tuesday, June 04, 2019 2:57 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: EXT: Re: [AMBER] Write out box dimensions in the trajectory
[EXTERNAL]
Hi,
You can use e.g. 'vector box out box.dat' to get the box lengths from any trajectory with box info. You can also get the unit cell vectors with 'vector ucellx' etc. Alternatively you can grab them directly from netcdf files with the 'ncdump' program, e.g. 'ncdump -v cell_lengths > box.dat'.
Hope this helps,
-Dan
On Tue, Jun 4, 2019 at 1:43 PM Yuan Hu <Yuan.Hu.alkermes.com> wrote:
>
> Dear Amber Users,
>
> Is there a cpptraj command or other tools in Amber that allows me to write out the box dimensions (x,y,z) stored in my trajectory, e.g. md.nc ?
> Thanks.
>
>
> Best,
> Yuan
>
> This message may contain confidential or privileged information. If you are not the intended recipient, please advise the sender immediately by reply e-mail and delete this message and any attachments without retaining a copy. Thank you for your cooperation.
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Received on Wed Jun 05 2019 - 08:30:02 PDT
