AMBER Archive (2005)

Subject: RE: AMBER: AMBER antechamber; dimenion size

From: Junmei Wang (jwang_at_encysive.com)
Date: Wed Sep 07 2005 - 11:02:24 CDT

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.

All the best

 

==================================================
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 Folks

I wish to work with a large conjugated system, such as Buckyball. On
trying to produce prep file for my molecule by using Antechamber, it
gave
me a message following;

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

Would you please provide me a suggestion of which source code and where
should be modified.

Thank you

Toshifumi Yui
Miyazaki University, Miyazaki, Japan

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