Re: AMBER: Energy minimization problem

From: David A. Case <case.scripps.edu>
Date: Tue, 3 Apr 2007 18:39:37 -0700

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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Apr 04 2007 - 06:07:54 PDT
Custom Search