AMBER Archive (2007)

Subject: Re: AMBER: (no subject)

From: David A. Case (case_at_scripps.edu)
Date: Wed Nov 07 2007 - 11:11:43 CST

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.

....dac

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