[gmx-users] Simulation of Ethanol
ostueker at gmail.com
Tue May 26 18:38:16 CEST 2015
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).
On Tue, May 26, 2015 at 12:24 PM, soumadwip ghosh <soumadwipghosh at gmail.com>
> 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..
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