RE: AMBER: Antechamber RESP failed for large organic molecule

From: Junmei Wang <>
Date: Tue, 31 May 2005 09:37:35 -0500

The respgen program automatically expends the sizes of arrays and the
result is OK, just ignore the warning message.

All the best

Dr. Junmei Wang
Chemistry & Biophysics
Encysive Pharmaceuticals Inc.
7000 Fannin, Houston TX 77030
Tel: 713-578-6649

Dear AMBER developers and users:

I succeeded in creating user-defined residule template .prepin file by
antechamber with resp charging method for a small organic molecule(10
atoms). But when I fed the Gaussian output file(.log) for a large
molecule(132 atoms) to antechamber with the command
"antechamber -i MER.log -fi gout -o MER.prepin -fo prepi -c resp -s 2",
the resp charge fitting process failed with the following report: the
number of the path atoms exceeds(MAXPATHATOMNUM=10000) for
atom[0],extend the size and reallocate the memory the number of the path
atoms exceeds(MAXPATHATOMNUM=10000) for atom[1],extend the size and
reallocate the memory .. .. lib-4001 : UNRECOVERABLE library error .. ..
Can not open charge file QOUT, exit

But after checking MER.log file by hand, everything looks fine. Mulliken
charges and ESP charges have been assigned to each atom.

Does this mean I need to modify parameter MAXPATHATOMNUM in some file?

Best regards,

Department of Chemistry
University of Nebraska-Lincoln
536 Hamilton Hall
Lincoln, NE 68588-0304

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Received on Tue May 31 2005 - 15:53:00 PDT
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