Re: [AMBER] TI in vacuum

From: FCUP <Sílvia>
Date: Wed, 9 Feb 2011 11:11:30 +0000

Hi,

well I tryed what you said: set in minimization input, for lambda=0.4 only,
maxcyc=400. In this case, the simulation ran without any problems until the
end.
How can I interpret this?

Thanks in advance,
Slvia

2011/2/8 <steinbrt.rci.rutgers.edu>

> Hi,
>
> hm, only minimizations are affected? but still, the code should not hang
> without an error message at all and especially not on only one process.
> Just out of curiosity, would a normal TI-MD work ok for one of the cases
> where the minimization fails? If you do say 300 steps of min and then
> start the MD? I know that's no solution, but would be interesting to
> see...
>
> Thomas
>
> Dr. Thomas Steinbrecher
> formerly at the
> BioMaps Institute
> Rutgers University
> 610 Taylor Rd.
> Piscataway, NJ 08854
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>



-- 
Slvia Alexandra Pinto Martins
PhD student
Chemistry Department
Faculty of Sciences
University of Porto
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Received on Wed Feb 09 2011 - 03:30:15 PST
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