Hi LAMMPS users,
i want to implement in my system (polymer + water), composed by more 25327 atoms, informations of angles, dihedrals,impropers,…
I use topotools to convert my system.xyz to system.data. After this i don’t obtain all informations, but only bond data.
Another thing: MOL-ID is set to 1, for all atoms, but in reality the are 8357 water molecules + one molecule of the polymer.
Could you hel me??
Is there an automated method and faster to insert all data???
box_wat_PCE23-6.xyz (1.35 MB)
box_wat_PCE.data (1.39 MB)
Hi LAMMPS users,
i want to implement in my system (polymer + water), composed by more
25327 atoms, informations of angles, dihedrals,impropers,...
I use topotools to convert my system.xyz to system.data. After this i
don't obtain all informations, but only bond data.
Another thing: MOL-ID is set to 1, for all atoms, but in reality the are
8357 water molecules + one molecule of the polymer.
Could you hel me??
https://sites.google.com/site/akohlmey/software/topotools/topotools-tutorial---part-2
Is there an automated method and faster to insert all data???
create a data file right away, if you have the topology information when
your create the coordinates. your .xyz file doesn't contain any topology
information at all, so you threw everything away. where do you expect that
to come back from?
axel.