[AMBER] tleap error

From: MYRIAN TORRES RICO <myriam.torres.iiq.csic.es>
Date: Fri, 08 Nov 2019 12:31:02 +0100


I have a problem with tleap, this error appears:
Building topology.
Building atom parameters.
Building bond parameters.
Building angle parameters.
Building proper torsion parameters.
!FATAL ERROR----------------------------------------
!FATAL: In file [unitio.c], line 1783
!FATAL: Message: 1-4: cannot add bond 2245 2246
This may be caused by duplicate bond specifications;
for example, explicit bond commands in addition to PDB conect records.

I have looking for about this error and it seems that a problem with
the connects in my ligand in the pdb, but I have compared two pdb
corresponding at the same molecule (ligand and complex), and I haven't
find differents. I have attached both pdb for you to help me.
The "ptn3rig.pdb" doesn't give problems, and "ptn8rig.pdb" yes...

What can I do to resolve this problem? I have proved a lot of changes
and nothing work it...

Thanks in advance,


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Received on Fri Nov 08 2019 - 04:00:01 PST
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