Re: MD without SHAKE

From: Bill Ross <>
Date: Tue 27 Feb 2001 08:40:48 -0800 (PST)

I was thinking in terms of the longest timestep one could
get away with; Jim Caldwell's .25 fs may be particularly
worth trying if accurate H stretching is desired for
calculating electron affinities per the original question.

Bill Ross

        Strictly speaking it should be 0.25fs, you can try
        longer steps but watch your simulation carefully
        for instability.
        On Mon, 26 Feb 2001, Bill Ross wrote:
> My question is, can I run MD for solvated DNA with SHAKE
> turned off? What settings should I use to make sure the
> simulation runs smoothly?
> Timestep = 1 fs instead of 2 is the common practise, I believe.
> Bill Ross
Received on Tue Feb 27 2001 - 08:40:48 PST
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