Hi, Dac:
I add one line into my .in file, as suggested by the Amber FAQ (
http://amber.scripps.edu/Questions/exceeding.html).
.
lastist = 2500000,
.
But sander stopped after reading my input file. I guess that I made some mistakes with my input. I have the .out file attached. Thank you for your help!
Bo
________________________________
From: owner-amber.scripps.edu on behalf of David A. Case
Sent: Wed 04/04/2007 11:09 AM
To: amber.scripps.edu
Subject: Re: AMBER: Energy minimization problem
On Wed, Apr 04, 2007, Bo Baker wrote:
> Exceeding lastrst
> lastrst = 2000000
> top_stk= 1840755
> isize = 213996
> request= 2054751
> Increase lastrst in the &cntrl namelist
You don't say what happens when you follow the advice and set a larger value
of lastrst in the &cntrl namelist.
> I use AMBER 7.
This sort of manual resizing is not needed in more recent versions.
...dac
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Received on Sun Apr 08 2007 - 06:07:16 PDT
