periodic boundary conditions: fix triclinic box

[votca]

periodic boundary conditions: fix triclinic box

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Checked, it is correct for triclinic boxes with some limitations:
 a_y = a_z = b_z = 0
 a_x > 0, b_y > 0, c_z > 0
 b_x < 0.5 a_x, c_x < 0.5 a_x, c_y < 0.5 b_y
 GROMACS checks if these conditions are satisfied.
 If a simple search algorithm is used to determine if a particle
 is a within cutoff r_c, make sure that r_c < 0.5 min(a_x, b_y, c_z)
A check in CSG (and CTP modules is needed - Victor has already added an issue)

Original comment by [email protected] on 30 Mar 2012 at 12:30

• Changed state: Fixed