<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><P>Hello,</P><P></P><P>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. <BR></P><P></P><P>From what I have read I have to use the middle value of the difference of :</P><P>the potential energy of the mother chains and the whole potential energy of the box of the simulation.</P><P></P><P>Could you sed a little bit more light to this?</P><P></P><P>Thank you, Nikos </P><BR>--- David van der Spoel <I><spoel@xray.bmc.uu.se></I> schrieb am <B>Di, 2.12.2008:<BR><BLOCKQUOTE style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;">Von: David van der Spoel <spoel@xray.bmc.uu.se><BR>Betreff: Re: [gmx-users] Hildebrand's solubility
parameter<BR>An: "Discussion list for GROMACS users" <gmx-users@gromacs.org><BR>Datum: Dienstag, 2. Dezember 2008, 16:48<BR><BR><PRE>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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