Re: RE: AMBER: Antechamber RESP failed for large organic molecule

From: junwang <junwang.unlserve.unl.edu>
Date: Tue, 31 May 2005 10:58:33 -0600

Dear Dr. Junmei Wang:

But I did not get the expected MER.prepin file because the charge file QOUT was not produced.


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.unlserve.unl.edu
       junwang.bigred.unl.edu

======= 2005-05-31 09:37:00 in your letter you mentioned thatú║=======

>The respgen program automatically expends the sizes of arrays and the
>result is OK, just ignore the warning message.
>
>All the best
>Junmei
>
>==================================================
>Dr. Junmei Wang
>Chemistry & Biophysics
>Encysive Pharmaceuticals Inc.
>7000 Fannin, Houston TX 77030
>Tel: 713-578-6649
>Email: jwang.encysive.com
>http://amber.scripps.edu/antechamber/antechamber.html
>==================================================
>
>
>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.unlserve.unl.edu
> junwang.bigred.unl.edu
>
>
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Received on Tue May 31 2005 - 17:53:00 PDT
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