Re: [AMBER] Problems with density in aqueous solution

From: David A Case <>
Date: Wed, 6 Jul 2011 07:47:13 -0400

On Wed, Jul 06, 2011, wrote:
> I would like to simulate an aqueous solution containing benzyltriethyl
> ammonium chloride.

> 5) 10 ns dynamics;

Was this still with NPT?

> After pressure equilibration, I am not able to obtain the correct
> density since I have an underestimated value of 0.98.

What is the correct density? You may need to adjust your force field
parameters. (You didn't say anything about what force field you used.)
I'd also analyze the trajectory, looking for ion pairs. Of course, you
would need to know to what extent ion pairs are expected for whatever
concentration you have.


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Received on Wed Jul 06 2011 - 05:00:07 PDT
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