[gmx-users] What are lines for g_sas -or file.xvg not g_sas -o file.xvg?

[Arthur Roberts]

> 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 <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
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