Convert Fractional to Orthogonal in XYZ Format

Title/Molecule Name:


Unit Cell dimensionsA: (Alpha, Beta, Gama, A, B, and C)


Type/Paste in fractional coordinateB: (in XYZ format)


  • A: e.g. 
        90.00 112.67 90.00  31.059 5.713 21.889
    •
  • B: e.g. 
        C(1)    0.4102  0.2656  0.3326
    C(2)    0.3882  0.2801  0.2566
    C(3)    0.3976  0.4699  0.2240
    .
    .
    .
  • Output would look like: 
        C  9.93444242069193 1.51740140269502 5.27798527835537
    C  9.89231494981646 1.60023336690008 4.07195136027056
    C 10.459300935177   2.68455796338383 3.55462628488155
    .
    .
    .
    • Abdelkrim RACHEDI rachedi@bioinformer.co.uk