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Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
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| 7:28:51 PM PDT - Tue, Apr 8th 2014 |
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Hi Ifrit,
Your PDB file is in a wrong format. First of all the data must be in straight columns, hence atoms 25-27 and 32-33 are specified incorrectly. One space in front of NN3 of those atoms should be deleted, simultaneously the column with 1.00 should remain in place. Secondly, the cartesian coordinates of all atoms is one position too far back. The job currently fails on the first atom as it tries to read the coordinates with the format 3f8.3 but the string says " 3.225 1.586 -2.95" which does not match the format string. Hence the error.
Huub
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