[gmx-users] g_sas

Justin A. Lemkul jalemkul at vt.edu
Thu Apr 23 12:25:40 CEST 2009

Cheong Wee Loong, Daniel wrote:
> Dear all,
> I am interested to calculate the hydrophobic and hydrophilic area of the 
> surface of the protein layer I am simulating.  It looked like g_sas 
> would be able to give me what I was looking for.  But I was wondering 
> what the difference is between the calculation group and the output 
> group.  In particular, what is the output group?  I tried looking in the 
> manual and in the archives but I can’t seem to find an answer to it. 

 From g_sas -h:

"The calculation group should always consists of all the non-solvent atoms in 
the system. The output group can be the whole or part of the calculation group."


> Thanks.
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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