[gmx-users] g_sas

[Tsjerk Wassenaar]

Hi Arthur,

I think it's stated in the header of the .xvg file. Otherwise, it is
in the archives, where I just had a glance to revive my memory a bit.
It's something like:

time hydrophobic-SAS hydrophilic-SAS total-SAS hydration-free-enthalpy

Cheers,

Tsjerk

On 5/4/07, Arthur Roberts <aroberts99163 at yahoo.com> wrote:
> This is a question about what the lines from the solvent
> accessibility mean.
>
> I executed the following command.
>
> g_sas -s mdrun.tpr -f mdrun.trr -or mdrun.xvg
>
> xmgrace -nxy mdrun.xvg
>
> I get two sets of values: one is bigger (black) than the other (red).
>
> Is the red lower value, the standard error or standard deviation or
> something else?
>
> I checked the manual and other sources, but I could not find an
> answer.  If it was written in fine print and I missed it, I am sorry
> about that.
>
> Thank you in advance,
>
> Art Roberts
> University of Washington
> Department of Medicinal Chemistry
> Seattle, WA 98195
>
>
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-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623