Hi Meiting,
You might also want to take a look at the following publication,
especially in the SI material:
Caleman, C.; van Maaren, P. J.; Hong, M.; Hub, J. S.; Costa, L. T. & van
der Spoel, D. Force Field Benchmark of Organic Liquids: Density, Enthalpy
of Vaporization, Heat Capacities, Surface Tension, Isothermal
Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant
Journal of Chemical Theory and Computation, 2012, 8, 61
Bests,
Karl
On Mon, Jun 29, 2015 at 1:41 PM, David A Case <david.case.rutgers.edu>
wrote:
> 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:
>
> http://webbook.nist.gov/
>
> ....dac
>
>
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Received on Mon Jun 29 2015 - 05:30:03 PDT
