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.
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
>
Received on Tue Feb 27 2001 - 08:40:48 PST
