[Towhee-users] maxextrema exceeded

[Greg L. <gs...@ps...>]

Hello,
I am attempting to import a complex structure (many fused aromatic rings)
from LAMMPS into Towhee.  While most of the importing process seems to be
working great, I get the following error:

Verifying input structures are consistent
Determining Autofit Gaussian bond parameters
Determining Autofit Gaussian bend A parameters
Determining Autofit Gaussian bend B parameters
Determining Autofit Gaussian dihedral parameters
 ATD_CBMC_SETUP:maxextrema exceeded

Any suggestions on how to overcome this?

maxextrema is defined in atd_cbmc_setup.F as: maxextrema =
2*(CBMC_MAXTORPEAKS+CBMC_MAXBENDPEAKS).  I tried doubling the values of
CBMC_MAXTORPEAKS and CBMC_MAXBENDPEAKS in preproc.h (and then recompiling),
but get the same error.

I am guessing this problem is due to difficulties in using CBMC methods on a
complex structure.  If it helps, I do not need to use CBMC methods on this
structure, I am only intersted in using Towhee to model adsorption onto this
structure.

Thanks,

-Greg Larsen