[gmx-users] Basic Understanding about Gromacs C library

[David van der Spoel]

On 16/06/16 19:29, Murilo Kramar wrote:
> Greetings, List,
>
> I have a set of data that I used to analyze through VMD. As the set is
> quite heavy and there are many of them, using VMD was a bit cumbersome. So
> it has been decided that working in GROMACS would present benefits.
>
> The first step that I executed was to compile via CentOs terminal  the
> 'template.c' that comes with GROMACS 4.6.3 (the version that my group works
> with) in order to get used to its programming style. When it executes there
> is a 'header' telling some basic info about  the program (such as
> command-line options used) and after that  I'm inquired to make selections
> (to fill the -select option) . Where does this header come from? I'm pretty
> sure it is not coded directly in the 'template.c'. I ask this because I'm
> trying to use the -select option inside the code, but it seems that I can't
> do that when I have this input asking.

You do not say what you are trying to analyze. Gromacs has many analysis 
tools ready to use.

>
> I'm worried that this is a too simple question, but I'm really stuck at
> this for 3 days. Pardon me if it is.
>
> Thanks in advance.
>
> Murilo G. K.
> <gromacs.org_gmx-users at maillist.sys.kth.se>
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se