[gmx-developers] Re: Howto customize the output from the source

Berk Hess hessb at mpip-mainz.mpg.de
Tue Oct 21 16:44:07 CEST 2008


Before make mdrun you also have to do make in src/gmxlib.
The make system knows the dependencies between all files.
To get everything up to date you should type make in the src directory.

I assume the function you modified only modifies energy and force output
so grompp and the tpr file can not know about this.

Note that in Gromacs 4.0 you can also use tabulated bonded interactions,
so you can now do (nearly) everything without modifying the code.


Jian Zou wrote:
> Hi,
> If I only change some functional form in bondfree.c (the number of
> parameters are kept the same), can I just do "make mdrun" and "make
> install-mdrun" to recompile from the source?
> I cannot find the dependency between the source files and the Gromacs
> utilities (grompp and mdrun).
> I compare the tpr file generated before and after the change and they
> are the same. Therefore it seems to me that grompp does not read the
> formulation of bonded interactions, am I right?
> Thank you very much for the reply.
> Regards,
> Jian
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