[gmx-users] Simulation of Ethanol

[Oliver Stueker]

Dear Mohsen,

May I suggest a good read:

Carl Caleman and Paul J. van Maaren and Minyan Hong and Jochen S. Hub and
Luciano T. Costa and David van der Spoel Force Field Benchmark of Organic
Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface
Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and
Dielectric Constant, J. Chem. Theor. Comput. 8, 61-74 (2012).
http://dx.doi.org/10.1021/ct200731v

and:
http://www.virtualchemistry.org/molecule.php?filename=ethanol-trans.zmat

Cheers,
Oliver

On Tue, May 26, 2015 at 12:24 PM, soumadwip ghosh <soumadwipghosh at gmail.com>
wrote:

> Hi,
>    U haven't mentioned the error bar of the resulting density of ethanol.
> Moreover, what were the nvt and npt parameters? Without these it is
> difficult to suggest a solution..
>
>
> Cheers
> Soumadwip
> --
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