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 - 06:07:39 PDT
