[gmx-users] Can I get the fraction of solvent accessible surface area using "gmx sasa"?
jalemkul at vt.edu
Mon Jan 15 22:46:15 CET 2018
On 1/15/18 3:52 PM, ZHANG Cheng wrote:
> Thank you! So if I am using a index file, and the index 1 is the group I am interested, should I use the below? What is the difference between "-output" and "-o"?
-output is the group you select for output, -o is the file to which the
data are written. Please read gmx help sasa if you're not clear what the
options are doing.
> echo 1|gmx sasa -f md_0_1.xtc -s md_0_1.tpr -surface -output -n -o area.xvg -tu ns
The command requires two selections, one for the surface, the other for
what is output. See
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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