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

From: junwang <>
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,

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

======= 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
>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
>The AMBER Mail Reflector
>To post, send mail to
>To unsubscribe, send "unsubscribe amber" to

= = = = = = = = = = = = = = = = = = = =

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Tue May 31 2005 - 17:53:00 PDT
Custom Search