[AMBER] What is the max atom can be run by addles in amber10?

From: Catein Catherine <askamber23.hotmail.com>
Date: Thu, 29 Jul 2010 11:42:25 +0800

Dear Sir/Madam,


As I am only have amber 10, I am following the "tutorial 5_amber9" to do the addles.in step in the tutorial.


As my system is very large with ~15000 atom for starting and final geometry. However, when I do $AMBERHOME/exe/addles < addles.in > addles.out, I found the following error message in the addles.out file


"Checking topology sizes against compiled limits

exceeded MAXDIH in size.BLOCK

MAXDIH = 15000

nphia = 18874


MAXDIH = 15000

nphih = 23061

change SIZE.BLOCK and recompile"


It seems that I have to recompile the amber, however, which module of the amber needed to be recompiled, can I use NED for a large prmtop file like this?


Best regards,


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Received on Wed Jul 28 2010 - 21:00:03 PDT
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