AMBER Archive (2001)

Subject: Re: MD without SHAKE

From: jim caldwell (caldwell_at_heimdal.compchem.ucsf.edu)
Date: Tue Feb 27 2001 - 09:04:25 CST

Strictly speaking it should be 0.25fs, you can try
longer steps but watch your simulation carefully
for instability.

jim

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
>

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