Re: [AMBER] Problems with TIP5P water

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Tue, 25 Jan 2011 10:11:11 -0800

> I am trying to simulate a solution of propylene glycol and water,
> using TIP5P model. I put 6000 water molecules and 637 pg molecules in
> a box of 60 A.
> When I run the minimization step, EEL value rises too much and
> minimization fail.

Possibly your propylene glycol has an atom or more with little
or now vdw potential, so nuclear fusion is taking place.

> Minimization step is carried out with a cut off of 15 A.

You can save yourself minor time by cutting down to 8A for minimization,
and major time for dynamics. Also, usually only a few hundred steps of
minimization are needed to prepare for dynamics.


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Received on Tue Jan 25 2011 - 10:30:03 PST
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