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

[Austin B. Yongye]

> Others alternatives are welcome.
Look up NACCESS. It can do what you want on pdb frames extracted from a trajectory.

--- On Mon, 12/13/10, Justin A. Lemkul <jalemkul at vt.edu> wrote:

> From: Justin A. Lemkul <jalemkul at vt.edu>
> Subject: Re: [gmx-users] [Fwd: g_sas  for each residu]
> To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
> Date: Monday, December 13, 2010, 4:45 AM
> 
> 
> 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
> > 
> > 
> 
> -- ========================================
> 
> 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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