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

David van der Spoel spoel at xray.bmc.uu.se
Mon Oct 6 16:17:50 CEST 2008

Jian Zou wrote:
> Dr. David van der Spoel,
> I am trying to modify some functional forms for bonding interactions
> in the source file bondfree.c.
> When I debug the code, I tried printf or fprintf following fopen to
> output the values of some variables, but neither works (I didn't see
> any in the log file or screen output).
> Could you please give me some suggestions on my problem? Thank you so
> much and I'm looking forward to your reply.
> Regards,
> Jian
Please put further questions on the developer list.
You can use the following:

if (debug)
   fprintf(debug,"Value is %d\n",value);

if you recompile and run with -debug you will get a file mdrun.log with 
your output.

Note that you can use tabulated bonded functions from gromacs 4 onwards.

David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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