AMBER Archive (2005)

Subject: AMBER: Antechamber RESP failed for large organic molecule

From: junwang (junwang_at_unlserve.unl.edu)
Date: Sun May 29 2005 - 14:57:59 CDT

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,
Sincerely,
Jun WANG

Department of Chemistry
University of Nebraska-Lincoln
536 Hamilton Hall
Lincoln, NE 68588-0304
U.S.A.
E-mail:junwang_at_unlserve.unl.edu
       junwang_at_bigred.unl.edu

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