time hydrophobic-SAS hydrophilic-SAS total-SAS hydration-free-enthalpy
is for:
"g_sas -s mdrun.tpr -f mdrun.trr -o mdrun.xvg"
not
"g_sas -s mdrun.tpr -f mdrun.trr -or mdrun.xvg"
There are only two lines in the xmgrace file. One is black. It is
the larger number and the other is red.
It is much appreciated.
Thank you in advance,
Art
On May 4, 2007, at 1:32 PM, Tsjerk Wassenaar wrote:
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 <[EMAIL PROTECTED]> 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
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