My Name is Mardi, and I newcomer in LAMMPS. I have some difficulities in read_data command. especially in atoms command.
for example the atoms command:
1 1 1 1.0 9.969015121 9.969015121 9.969015121
note : atom_style that used is full
the first column is for atoms ID
the second columns is for molecule ID
the third columns is atom type
the fourth columns is for charge
the fifth, sixth, and seventh is for the coordinates
is there any software to build or generate this kind of data??or am I build it with manual??because I to build need more or less 2000 atoms.
thank you for your attention
best regard,
Mardi
Dear Mardi,
One can write a script that generates input files of required format. This can be done in any programming language including Fortran and C/C++.
Hope this helps,
Anna
My Name is Mardi, and I newcomer in LAMMPS. I have some difficulities in read_data command. especially in atoms command.
for example the atoms command:
1 1 1 1.0 9.969015121 9.969015121 9.969015121
note : atom_style that used is full
the first column is for atoms ID
the second columns is for molecule ID
the third columns is atom type
the fourth columns is for charge
the fifth, sixth, and seventh is for the coordinates
is there any software to build or generate this kind of data??or am I build it with manual??because I to build need more or less 2000 atoms.
if you have the coordinates in a different "standard" file format,
then you may want to try using VMD with the topotools plugin.
you can find the latest version (i just added a few improvements
and fixed a couple of bugs) and a little tutorial here:
http://sites.google.com/site/akohlmey/software/topotools
there are also a few related tools in the tools directory of lammps.
cheers,
axel.
There are also several tools provided as part of the
LAMMPS distro (in the tools dir, see tools section of doc
pages), which convert atom config files from other format
and other programs into LAMMPS data files.
Steve