[gmx-developers] energy calculation (fwd)

[Erik Lindahl]

Vibin R wrote:

>
>Dear sir,
>  This mail is a continuation of earlier responses. The earlier mails are 
>also enclosed.
>	I am unable to locate the <arch> thing. There is a directory
>by the name gmxlib, but not really a file that can be included. When I try
>to include that directory, there is an error message like, cannot find
>-lgmxlib. there is an i686-pc-linux-gnu directory in the gromacs directory.
> This does have a directory by the name lib. But there is no file by the
>name gmxlib. And so the compiler is unable to locate the same. 
>Could you spread some light on the matter as to what probably could be
>missing here. Sir, I really need this routine working for successful
>working and testing of my algorithms. Hope it can be done. 
>

Hi Vibin,

As I said before, this is a temporary _hack_, not a supported library 
call. You'll have to download the full gromacs source code and look in 
the directory gromacs-3.1.1/src/gmxlib for inner.h. <arch> is short for 
your archtecture, in this case i686-pc-linux-gnu. Once you have 
installed gromacs  the library files will be located in e.g. 
/usr/local/gromacs/i686-pc-linux-gnu/lib.


Erik