Dear Lammps User,
I’ve trying to simulate an ammonia system but I’ve encountered some troubles using shake.
For what I have red from the documatantion page shake can support as much as 4 atoms so the ammonia should work.
The problem seem to be that it is not freezing the angle …
What I am simulating right now is very simple just one ammonia molecule to see if shake works
I am attaching the input file, the data file and the output with the shake statistics
Any thoughts on this ???
RUN is the input file
data_NH3 has NH3 coordinates, bonds, angles and masses
out is the output
Thanks for the help
Matis
data_NH3 (622 Bytes)
out (5.18 KB)
RUN (1.18 KB)
Dear Lammps User,
I've trying to simulate an ammonia system but I've encountered some troubles
using shake.
For what I have red from the documatantion page shake can support as much as
4 atoms so the ammonia should work.
please read again. here is the core sentence.
LAMMPS allows for the following kinds of clusters to be constrained:
one central atom bonded to 1 or 2 or 3 atoms, or one central atom
bonded to 2 others and the angle between the 3 atoms also constrained.
in short: one atom with one to three bond constraints, or two bonds
and one angle. thus for ammonia, you have to use one of the rigid
fixes.
The problem seem to be that it is not freezing the angle ...
yes.
What I am simulating right now is very simple just one ammonia molecule to
see if shake works
I am attaching the input file, the data file and the output with the shake
statistics
Any thoughts on this ???
sure. you cannot shake the angles.
axel.