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tomnewport / alchex

Phospholipid Biosynthetic Proteins Project
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Alchex output .gro files in the wrong order #23

Closed tomnewport closed 8 years ago

tomnewport commented 8 years ago

For example:

Alchex replacement component DPPC (declash 0)
 1896
    1DPPC   C3B    1  9.8480  4.2843  5.7217  0.0000  0.0000  0.0000
    1DPPC   C2B    2  9.7713  4.4030  6.2603  0.0000  0.0000  0.0000
    1DPPC   C4B    3 10.2800  4.3940  5.3530  0.0000  0.0000  0.0000
    1DPPC   NC3    4  9.4480  5.9010  7.3740  0.0000  0.0000  0.0000
    1DPPC   GL2    5  9.8050  5.1800  7.0150  0.0000  0.0000  0.0000
    1DPPC   PO4    6  9.5440  5.5070  7.1880  0.0000  0.0000  0.0000
    1DPPC   C1A    7  9.9020  5.6870  6.5850  0.0000  0.0000  0.0000
    1DPPC   GL1    8 10.0120  5.4860  6.9470  0.0000  0.0000  0.0000
    1DPPC   C3A    9 10.2070  5.9710  5.8980  0.0000  0.0000  0.0000
    1DPPC   C2A   10 10.0360  5.9840  6.3060  0.0000  0.0000  0.0000
    1DPPC   C1B   11  9.8610  4.7660  6.6320  0.0000  0.0000  0.0000

Coordinates are all there, however the atoms are in the wrong order leading to ver