AMBER Archive (2005)

Subject: RE: AMBER: antechamber dimesion size, again

From: Junmei Wang (jwang_at_encysive.com)
Date: Thu Oct 06 2005 - 14:29:04 CDT

Hi, Toshifumi,
        We are now preparing a standalone antechamber package and will
distribute it on the antechamber webpage (linked from the amber home
page). You may check the web-page two to three weeks late and use the
latest codes to try. I don't know if it is the latest codes, which may
slightly different from those in amber8, cause the difference (it works
for me, but not for you).

Best

Junmei

==================================================
Dr. Junmei Wang
Chemistry & Biophysics
Encysive Pharmaceuticals Inc.
7000 Fannin, Houston TX 77030
Tel: 713-578-6649
Email: jwang_at_encysive.com
http://amber.scripps.edu/antechamber/antechamber.html
==================================================

Dear Dr. Junmei Wang

This inquery relates to your advice on Sept. 4th for my trouble of
antechamber dimension to apply C60 system.

>Just increase the MAXRING to 100 times of the default size and
>recompile the program. I have no trouble to generate the prep file from

>a mol2 input file for Buckyball.

I'ma afraid that it did not work. Although increasing MAXRING in
define.h,
even more than your suggestion, I have received the mesage from program,

The ring number exceeds MAXRING, increase MAXRING and recompile the
programs, ex
itCannot open file ANTECHAMBER_BOND_TYPE.AC, exit

Finally, MAXRING=100000000, 100000 times of default size, the compiler
reproted the following massage.

icc -c -O2 -o am1bcc.o am1bcc.c
gcc -static -O2 am1bcc.o -lm -o am1bcc
icc -c -O2 -o antechamber.o antechamber.c
ring.c(68): error: array is too large
        RING ringbak[MAXRING];
             ^

antechamber.c(48): error: array is too large
  RING ring[MAXRING];
       ^

compilation aborted for antechamber.c (code 2)
make: *** [antechamber.o] Error 2

So, what is problem with me ? I should modify the MAXRING entory in some

other part instead of that in "define.h" ?

Sincerely,

Toshifumi Yui
Miyazaki University, Miyazaki 889-2192 Japan

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