Re: AMBER: (no subject)

From: David A. Case <>
Date: Wed, 7 Nov 2007 09:11:43 -0800

On Wed, Nov 07, 2007, Biman Jana wrote:

> I was trying to do the bulk water simulation with tip5p model. I
> have first equilibrated the system at constant volume simulation to 300K.
> Then i was running NPT simulation, it is showing the error after some
> steps " vlimit exceeded"

The only thing I see immediately is that your shake tolerance is way to high;
try reducing it to something like 0.000001.

Also, you value for taup is rather low.

Otherwise, try short simulations, set ntpr=1, and see if you can find any
problems. Look at the files in amber7/test/tip5p to see an example of
running tip5p water, and see what differences there are between those
calculations and yours.


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Received on Sun Nov 11 2007 - 06:07:11 PST
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