using RATTLE in LAMMPS

LAMMPS (and SHAKE in LAMMPS) is done
in the context of velocity-Verlet integration.

It seems like there is some other wrinkle
in RATTLE vs SHAKE that I'm not recalling.

LAMMPS does not do RATTLE so far as I know.

Steve

LAMMPS (and SHAKE in LAMMPS) is done
in the context of velocity-Verlet integration.

It seems like there is some other wrinkle
in RATTLE vs SHAKE that I'm not recalling.

LAMMPS does not do RATTLE so far as I know.

there are several variants and conventions
as to how people name SHAKE-type constraints.
SHAKE originally was developed for regular verlet
integration. the extension to velocity verlet is
often called RATTLE. several codes that i know
call the position update part SHAKE and the
velocity update part RATTLE. also check out.

http://en.wikipedia.org/wiki/SHAKE_algorithm

in the end this is pretty much splitting hairs.

the big question is: what kind of a difference
does it make if the constraint would be called
SHAKE or RATTLE or RATTLE+SHAKE?

axel.