[gmx-developers] Interface

David van der Spoel spoel at xray.bmc.uu.se
Thu Aug 23 10:45:15 CEST 2001


After some requests from the CCL etc. I think it would be useful to
consider creating a "clean" programming interface, so that e.g. graphics
programs can link to the gromacs MD code in a simple way.

The point is of course that we want to do it once and for all, so we
probably would have to introduce a structure type which contains
everything, like

typedef struct {
  ... stuff here ...
} t_gromacs;

The interface would consist of a couple of routines like:

  t_gromacs *initialize_gromacs();
  void minimize(t_gromacs *g);
  void dynamics(t_gromacs *g);

Any comments?

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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