This question is directed to Steve and folks at Sandia.
I am aware that some work were done at Sandia on parallel tempering MC in LAMMPS and applied to biophysical systems.
I am wondering if this was implemented as a separate script of hard coded within LAMMPS.
I am planning to compare the efficiency of this method (Parallel Tempering MC) to exchange Monte Carlo for binary metallic alloys in order
to generate configuration equilibrium in solid alloys.
I would appreciate if you can share the code/script for this purpose.
Suleiman.
it is not quite clear what you are asking about. is is this?
http://lammps.sandia.gov/doc/temper.html
axel.
I'm not clear either. The "temper" command in LAMMPS
does parallel tempering via MD, not MC. We have a parallel
MC code called SPPARKS, which can do on-lattice kinds
of MC, either as kinetic MC or Metropolis MC, e.g. the binary
metallic alloys you mention. But we've never used it for
tempering or a bio system.
http://www.sandia.gov/~sjplimp/spparks.html
Steve
Steve,
The parallel tempering MD is fine for my purpose.
Another question regarding SPPARK is whether it can be used with an external potential energy function to do Metropolis MC or Kinetic MC.
Will it be easy to have SPPARK call an external potential energy function in the form of EAM setfl file? I would be glad to know if this is possible.
Suleiman.
Will it be easy to have SPPARK call an external potential energy function in the form of EAM setfl file? I would be glad to know if this is > possible.
no - it would have to be added
Steve