AMBER Archive (2008)

Subject: AMBER: SIZE.h problems

From: 欧阳德方 (ouyangdf1978_at_hotmail.com)
Date: Sat Jun 21 2008 - 07:33:49 CDT

Hi, all

I run addles and addles.out shows:

 "Checking topology sizes against compiled limits
 exceeded MAXBND in SIZE.BLOCK.
 MAXBND = 7000
 nbona = 29490
 exceeded MAXBND in SIZE.BLOCK.
 MAXBND = 7000
 nbonh = 13590
 exceeded MAXANG in SIZE.BLOCK.
 MAXANG = 8000
 ntheta = 45810
 exceeded MAXANG in SIZE.BLOCK.
 MAXANG = 8000
 ntheth = 31230
 exceeded MAXDIH in SIZE.BLOCK.
 MAXDIH = 15000
 nphia = 83880
 exceeded MAXDIH in SIZE.BLOCK.
 MAXDIH = 15000
 nphih = 70380
 Change SIZE.BLOCK and recompile."

According previous list, I change the value of /usr/local/amber9/src/addles/SIZE.h to the following:
"maxbnd=50000,maxang=60000,maxdih=100000"
But after I correct SIZE.h, the same mistake still happened as before.

I donot know the reason. Could u give me some advice?

Thanks very much for your help!

Ouyang

School of Pharmacy
University of Queensland

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