On Sat, Nov 26, 2011, George Tzotzos wrote:
>
> > saveamberparm COMPLEX 2erb_indole_solv.prmtop 2erb_indole_solv.inpcrd
> Checking Unit.
> Building topology.
> Building atom parameters.
> Building bond parameters.
> Building angle parameters.
> Building proper torsion parameters.
> !FATAL ERROR----------------------------------------
> !FATAL: In file [unitio.c], line 1788
> !FATAL: Message: 1-4: cannot add bond 386 874
> This may be caused by duplicate bond specifications;
> for example, explicit bond commands in addition to PDB conect records.
> !
> !ABORTING.
You can use the "desc" command (either before or after the explicit "bond"
commands used to add the disulfide bonds) to see what bonds LEaP thinks it has
for these atoms. That might help pinpoint the problem.
...good luck...dac
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Received on Tue Nov 29 2011 - 07:00:06 PST
