Now it works,
was not a problem with the MAXRING value,
just the order.
2007/3/27, j j <fantvamp.gmail.com>:
>
> Dear Amber Users,
> I am trying to use antechamber to genrerate the prepin for
> a molecule wich has several rings (7 in total, 1 eight memebered, 5 six
> membered and 1 four membered,
> six-eight-six-four rings are fused).
> When I use antechamber, prints out the following message:
> "The ring number exceeds MAXRING, increase MAXRING and recompile the
> programs, exit"
> I've searched for MAXRING in the define.h of src/antechamber and
> recompiled by changing the
> values to 10000 and 100000.
> Last case prints out very fast:
> "The ring number exceeds MAXRING, increase MAXRING and recompile the
> programs, exit"
> but when it arrives to 'atomtype' it spends a lot of time.
> It gave a prep file, but contains:
> 112 X 0.000000 0.000000 0.000000 0.00000
> 113 X 0.000000 0.000000 0.000000 0.00000
> 114 X 0.000000 0.000000 0.000000 0.00000
> 115 X 0.000000 0.000000 0.000000 0.00000
> 116 X 0.000000 0.000000 0.000000 0.00000
> And when I load in xleap gives an error.
> I'm increasing the value of MAXRING, but every time asks for increasing
> MAXRING
> and recompile.
> Is there any other constant I should increase to get the prep?.
> Thank you,
> JJ
>
>
>
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Received on Wed Mar 28 2007 - 06:07:44 PDT
