[gmx-users] Info on g_sas DGsolv

2007-01-24 Thread Afonso Duarte 
Dear All

I have one question regarding the output of g_sas. 

In the area.xvg file that includes the hydrophobic,hydrophilic and total 
solvent accessible surface, also includeas a DGsolv output. I tried to find 
what is kind of energy (is it the total solvatation energy?) and what are the 
units (I am assuming kJ/mol) but I did not found it.

Could somebody ellucidate me?

Thanks!

Cheers

Afonso

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Re: [gmx-users] Info on g_sas DGsolv

2007-01-24 Thread David van der Spoel 

Afonso Duarte wrote:

Dear All

I have one question regarding the output of g_sas.

In the area.xvg file that includes the hydrophobic,hydrophilic and total 
solvent accessible surface, also includeas a DGsolv output. I tried to 
find what is kind of energy (is it the total solvatation energy?) and 
what are the units (I am assuming kJ/mol) but I did not found it.


Could somebody ellucidate me?

Thanks!

Cheers

Afonso


DGsolv in kJ/mol, according to Eisenberg (the ref is printed)

--
David.

David van der Spoel, PhD, Assoc. 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
[EMAIL PROTECTED]   [EMAIL PROTECTED]   http://folding.bmc.uu.se

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