I conbine the Kremer-Grest model(bead-spring polymer model) with the fix deform + nvt/sllod commad to study on NEMD simulations.
Then, I could get the atom’s unwrap coordinates
But if I want to restart the program, I must use the non-orthogonal box and the unwrap coordinates
In other words,
I couldn’t use the orthogonal box(this box is the original box before the NEMD) with the unwrap coordinates, the program would stop!
I’m not good at C++, so I couldn’t read the src files
So, my question is :
Is computer code for periodic boundariers different in non-orthogonal box?
As far as know, in orthogonal box, this code may be
R=R-boxl*anint(R/boxl), anint returns the nearest interger to X(, Page.30)
I don’t know the key words about this problem, I’m glad who answers my question or give me the reference