[gmx-users] Hildebrand's solubility parameter

[Claus Valka]

Hello,thank you very much for the comprehensive guide. It was quite straighforward, better than others I have come accross. The problem is that I do not still understand which will be the components of the equation from the tools that gromacs provides. 
>From what I have read I have to use the middle value of the difference of :the potential energy of the mother chains and the whole potential energy of the box of the simulation.Could you sed a little bit more light to this?Thank you, Nikos 
--- David van der Spoel <spoel at xray.bmc.uu.se> schrieb am Di, 2.12.2008:
Von: David van der Spoel <spoel at xray.bmc.uu.se>
Betreff: Re: [gmx-users] Hildebrand's solubility parameter
An: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Datum: Dienstag, 2. Dezember 2008, 16:48

Claus Valka wrote:
> Hello,
> 
> could you tell me if it is possible with gromacs to calculate the
Hildebrand's solubility parameter? 
Yes, but you have to derive the components in the equation yourself using
g_energy.

http://cool-palimpsest.stanford.edu/byauth/burke/solpar/solpar2.html

> Thank you,
> Nikos
> 
> 
> 
> 
> ------------------------------------------------------------------------
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-- David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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