Hello,
I’d like to ask you how it’s possible to transform a triclinic box back to orthogonal.
I tried the change_box all ortho command, but I get an error that this doesn’t work for boxes with non-zero tilt factors.
Any suggestions?
Thank you,
Nikos.
fix deform is your friend.
Are we talking about simulating a crystal? In general it is not always possible to find an equivalent orthogonal cell.
The error message says it all. You cannot switch the status from triclinic to orthogonal unless the box actually is orthogonal, i.e. all tilt factors are 0.0.
You can achieve the necessary deformation with either change_box (instantaneously) or fix deform (gradually).
ok understood.
Thanks a lot everyone!
Nikos.