Hello all,
Is there any way to fix length and angles of cubic cell in NPT simulation?
I mean we do not allow the variation of length in x and y direction, but the length can be varied in z direction to reach its equilibrium density. in the meanwhile we need to constrain the angle to be 90 degrees. Is that possible?
Thanks,
Karan
Is there any way to fix length and angles of cubic cell in NPT simulation?
I mean we do not allow the variation of length in x and y direction, but the length can be varied in z direction to reach its equilibrium density. in the meanwhile we need to constrain the angle to be 90 degrees. Is that possible?
Thanks,
Karan