Dear Tsjerk,
Thank you for your valuable suggestions, I have done
as you have suggested, by doing so my simulation cell has satisfied all
the conditions required for the reduced basis lattice but now lattice
parameter beta has again changed to 102 degrees which was initial
Hi Ramesh,
You already got a good handle on it! You can subtract and add vectors
without changing the lattice. Now, the box in gromacs will be
something like ((ax, 0, 0), (bx,by,0),(cx,cy,cz)). If cx > 0.5*ax,
then you can change the vector to (cx-ax,cy-0,cz-0), and the new |cx'|
will always be sm
Dear Tsjerk,
I am very thankful to you for your reply and sorry
for delay as it has taken much time to understand the things properly.
I have gone through the material that you have attached with this mail that
is really useful.
Now I have understood that large change in be
Hi Ramesh,
Did you note how your atoms didn't change their positions? And how you
can still stack them using either set of vectors? It's a great example
of how PBC works. It's not the box that's important, not the vectors,
but the infinite simulation system that results from stacking the unit
cell
4 matches
Mail list logo
