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Re: [lammps-users] Write the data.lammps only of a group ?
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Re: [lammps-users] Write the data.lammps only of a group ?


From: Siva Chari <ssnchari.hcu@...24...>
Date: Thu, 26 Apr 2018 15:03:39 +0530

Hi, Dr. Stefan Paquay, and Dr. Axel Kohlmayer,
Many thanks for your solutions.
Your ideas have made to think of one more way.
That is, take the full data file, read into VMD. Then select the groups as required, and then writepdb only to those groups.
Later, read those pdb s into VMD, use topotools, to create the data files.
But there is a drawback in this way, it won't write velocities into data; and also, the atom numbers are reassigned (starts from 1, and goes on sequentially).
one of the best solutions are as you suggested before.
But in case, if we don't worry about the numbering reassignment and don't need velocities, then above mentioned method could be easier.
Thanks.

Regards,
Siva
 

On Wed, Apr 25, 2018 at 8:19 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:
... Or use the delete_atoms command to remove all unwanted data before writing the new data file. 

Axel



--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

On Wed, Apr 25, 2018, 10:36 Stefan Paquay <stefanpaquay@...24...> wrote:
As a work-around, you could write a one-time dump for your subsystem and then use some external script to convert this back into a valid data file.

On Wed, Apr 25, 2018 at 5:42 AM, Axel Kohlmeyer <akohlmey@...24...> wrote:
On Wed, Apr 25, 2018 at 3:23 AM, Siva Chari <ssnchari.hcu@...24...> wrote:
> Hello Lammps users,
>
> I need a clarification on the following.
> Can we write the data of only a particular group of the total system?

no.

> usually, write_data command writes for the full system, can we specify the
> group keyword here? if so, how?

you cannot.

> I searched in the lammps documentation, but could not get it from there.

that is the rule: if it is not mentioned in the documentation, then a
feature is not available.

axel.

> Thanks for your time.
>
> regards,
> Siva
>
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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

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Best regards,
Siva