AMBER Archive (2007)

Subject: RE: AMBER: Energy minimization problem

From: Bo Baker (Bo.Baker_at_menzies.edu.au)
Date: Wed Apr 04 2007 - 19:02:42 CDT

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_at_scripps.edu on behalf of David A. Case
Sent: Wed 04/04/2007 11:09 AM
To: amber_at_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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