Thanks for all the help. I could finally get it to run an example system. Can you also send me an example data file for a heterogenious system (that has 2 types of molecules in it). Or does any of the example system that comes along with the package has one?
Also, I am trying to simulate a system of bead-spring polyemr chains with nanotubes in them. Is there an easy way to figure out the dihedrals and angles in the nanotube. All I know is the bond information. Its too tedious to manually see the structure and write the data file.
Thanks
Venkat
Venkat, some of the example files do indeed have more
than one atom or molecule type (i.e. the rhodo
example). I don't know of an easy way to define the
angles and the dihedrals in your nanotube example.
-Paul
--- Venkat Padmanabhan <[email protected]...>
wrote:
Thanks Paul,
One more I thing I need is how can we view the trajectories. I mean can we use VMD etc to see the trajectories?.
Venkat
Venkat, yes. Just dump the trajectories in *.xyz
format or convert them to *.dcd using the mkdcd.f tool
in the tools/ch2lmp directory, or to *.pdb using
similar tools. Soon, LAMMPS will have the capability
to directly dump *.dcd file format.
Paul
--- Venkat Padmanabhan <[email protected]...>
wrote: