[gmx-users] Enthalpy of vaporization

David van der Spoel spoel at xray.bmc.uu.se
Mon Jan 5 19:21:01 CET 2004

On Mon, 5 Jan 2004, Pedro Alexandre Lapido Loureiro wrote:

>I am doing a parametrization of small alkane with halogen atoms.
>When the density is good, the DHvap is not (6 kcal/mol - experimental and 11 
>kcal/mol - my simulation) and vice versa.
>For the calculation, I am using: DHvap = RT - Einter(liquid state).
>To what extent should I expect to reproduce the experimental DHvap value? 
Better than 6, within 2 kJ/mole, but not for all possible halogenated 
compounds. Can you be more specific? Is this within the OPLS (all-atom) 
force field?

Gromacs does have specific options for parameterizing.

>Pedro Alexandre Lapido Loureiro
>Laboratório de Física Biológica
>Instituto de Biofísica
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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