AMBER Archive (2005)

Subject: AMBER: leap bond error

From: Stern, Julie (jvstern_at_bnl.gov)
Date: Thu Mar 31 2005 - 19:11:29 CST


Hello,
    I'm getting the following error while doing the saveamberparm
command: 5 and 7 are a single bond but 5 is part of a triple bond and
7 is part of a benzene ring, but I wouldn't think that would matter since
other bonds with the same characteristics were made.
    Does anyone have an idea what is wrong and how I should fix it?

Thanks.

!FATAL ERROR----------------------------------------
!FATAL: In file [unitio.c], line 1766
!FATAL: Message: 1-4: cannot add bond 5 7
!
!ABORTING.

--Julie
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