Re: [AMBER] Experimental values about some orgnaic solvent BOX

From: David A Case <>
Date: Mon, 29 Jun 2015 07:41:16 -0400

On Mon, Jun 29, 2015, wangmt wrote:

> I want to make three organic solvent Boxes of cyclohexane,
> chloroform and octanol to runing some MD using Amber12. I need some
> experimental values of these three molecules, such as density, Enthalpy
> of vaporization, isothermal compressibility etc... I tried many manners
> to find these experimental values, but it's useless. If you did the same
> work or you have these parameters, could you give me the parameters you
> used or relevant papers?

Check out the NIST webbook:


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Received on Mon Jun 29 2015 - 05:00:04 PDT
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