[AMBER] Problems with TIP5P water

From: <tommaso.casalini.mail.polimi.it>
Date: Tue, 25 Jan 2011 17:09:09 +0100

Hi, Amber users.

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

I ask you some suggestions and advices, please.

Thank you!

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Received on Tue Jan 25 2011 - 08:30:02 PST
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