[gmx-users] Hildebrand's solubility parameter

[David van der Spoel]

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