I want to build a triclinic box…a =6.54Å, b=11.05Å, c=8.70Å. β=124.3°;accordingly.
In the command of read data, it uses the following to describe a box:
xlo xhi = simulation box boundaries in x dimension
ylo yhi = simulation box boundaries in y dimension
zlo zhi = simulation box boundaries in z dimension
xy xz yz = simulation box tilt factors for triclinic domain
So I set as follow:
0 6.54 xlo xhi
0 11.05 ylo yhi
0 7.187055 zlo zhi
0 -4.9026766 0 xy xz yz
The tilt factors are set like these because the manual say 3 edge vectors starting from the origin given by a =(xhi-xlo,0,0); b =(xy,yhi-ylo,0); c = (xz,yz,zhi-zlo). Please point out the errors if there is any. Thanks.
But for me, the xz=-4.9026766 is not between -(xhi-xlo)/2 (-3.27) and +(yhi-ylo)/2 (5.525), I look forward to your reply, should I build my triclinic box?