Regarding LAMMPS Data Reader in VOTCA

[Sanjeet Singh]

Hello Christoph,

I have some queries regarding the LAMMPS data reader in VOTCA. 

When we run csg_dump command we see something like following on the screen:

WARNING: The votca lammps data reader is only able to read lammps files formatted in the following styles:
angle
atom
bond
full
molecule

These styles use the following formats in the atom block:
atom-ID molecule-ID atom-type charge x y z
atom-ID molecule-ID atom-type charge x y z nx ny nz
atom-ID molecule-ID atom-type x y z
atom-ID molecule-ID atom-type x y z nx ny nz
atom-ID atom-type x y z
atom-ID atom-type x y z nx ny nz

Does it mean that I cannot use the following file formats in the atom block:

atom-ID molecule-ID atom-type charge xs ys zs

atom-ID molecule-ID atom-type charge xu yu zu 

Or is it only for the csg_dump command?

Thank you.

Sanjeet 

[Christoph Junghans]

That is for all csg_* tools! They all use the same reader code.

Christoph

>
> Thank you.
>
> Sanjeet
>
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Christoph Junghans
Web: http://www.compphys.de

[Sanjeet Singh]

Dear Christoph,

I have a follow up question. Actually, I have run a simulation in LAMMPS and saved the trajectory in the following format:

atom-ID molecule-ID atom-type charge xs ys zs

Where xs, ys, zs are the scaled atom coordinates. I would like to know that whether VOTCA will be able to read the trajectory in the above format or not?

Or the votca lammps data reader reads the trajectory in the following format only:

atom-ID molecule-ID atom-type charge x y z

where x, y, z are the unscaled atom coordinates.

Thank you.

Sanjeet

[Christoph Junghans]

On Mon, Oct 31, 2022 at 7:10 PM Sanjeet Singh <sanje...@gmail.com> wrote:
>
> Dear Christoph,
>
> I have a follow up question. Actually, I have run a simulation in LAMMPS and saved the trajectory in the following format:
>
> atom-ID molecule-ID atom-type charge xs ys zs
>
> Where xs, ys, zs are the scaled atom coordinates. I would like to know that whether VOTCA will be able to read the trajectory in the above format or not?
>
> Or the votca lammps data reader reads the trajectory in the following format only:
>
> atom-ID molecule-ID atom-type charge x y z
>
> where x, y, z are the unscaled atom coordinates.

I didn't write the lammps reader, so I am not 100%, but you could just
run csg_dump to see if it works.

Christoph

> To view this discussion on the web visit https://groups.google.com/d/msgid/votca/a7774e24-8c89-401e-92f9-06654f385639n%40googlegroups.com.