| 2:51:06 AM PDT - Thu, Jun 12th 2014 |
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Hi,
ok, I think the problem is the column 5, in which the numbers have to be consecutive and if you repeat a fragment as to be the same of the first but with a different number like:
RE1 1
RE1 1
RE1 1
RE2 2
RE2 2
RE2 2
XXX 3
XXX 3
XXX 3
RE1 4
RE1 4
RE1 4
so, I would suggest you to use the same fragment (and number in the 5^ column) for all the molecule and to define the quantum region by atom by atom keyword, or to shift all your quantum atoms at the end (or start) of your pdb, and to use the segment keyword avoiding situation like:
RE1 1
RE2 2
RE1 1
Ale
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