[gmx-users] [Fwd: g_sas for each residu]

[Justin A. Lemkul]

Stephane Abel wrote:
> Hi all,
> 
> 
> I would like to use g_sas to compute and give surface area changes of 
> each residu of a peptide (25 AA long) and *not* the average per residu 
> given by the argument -or) along the simulation time. If yes how ?  Of 
> course, i think, i can use an index file, but for 25 AA, it will take a 
> long time.....
> 
> 
> Others alternatives are welcome :-) .

Aside from modifying the code to do this, I don't see a way that g_sas will 
produce what you want in a single run.

-Justin

> 
> 
> Thank you in advance for your response
> 
> Stephane
> 
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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