Dear All
I have xyz coordinates for ion-water system for 1 ion plus 128 water molecules. Can you please help me how make data file for lammps input from the xyz coordinates.
Thanks in advance
SM
Dear All
I have xyz coordinates for ion-water system for 1 ion plus 128 water
molecules. Can you please help me how make data file for lammps input from
the xyz coordinates.
the format of the data file is well documented on the read_data page.
for a system as simple as yours, you can almost write it in a text editor
manually (although the bonds and angles can become a little tiresome).
of course you can write a perl/python/matlab/whatever script or a small
c/c++/fortran program to do this, too.
or you can use the methods outlined here:
http://sites.google.com/site/akohlmey/software/topotools/topotools-tutorial---part-2
for this scheme, you'll need to teach yourself some VMD scripting to
be able to assign the necessary properties to the atoms as needed.
axel