[gmx-users] About Free energy surface .....g_sas

[Justin Lemkul]

On 4/4/13 9:37 AM, rama david wrote:
> Thank you a lot justin for offering me help.
>
> I am interested to use g_sham ..( And if the other command give me my
> output, I am also interested to know the other  way )
>
> I was confuse with the input that I have to give with g_sham.
>
> I proceed the following command
>
>
> g_energy is used to get potential ( pot.xvg )
> g_rmsdist is used to get rmsdist.xvg
> What sis next ????????
>
> My confusion start with the input to give the g_sas ...
>
> As you mention
> The input file is simple.  It can be one of two forms:
>
> time  x  y
>
> or simply:
>
> x  y
>
>
> But what is flag for  command  input and out put.
>

You need to create your own input, parsing the values from pot.xvg and 
rmsdist.xvg.  The combined file (.xvg) is then passed to g_sham -f.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
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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