[gmx-developers] energy calculation (v 3.0.5)

David van der Spoel spoel at xray.bmc.uu.se
Tue Mar 12 15:27:52 CET 2002

On Tue, 12 Mar 2002, Mehmet Suezen wrote:

>I've define my new loops in src/gmxlib/inner.h as used in
>and make a new interaction loop src/gmxlib/mkinl_interaction.c. And
>parameter passing
>from src/mdlib/force.c appears to be okay.
Time for low level debugging. Check that your routine is called by 
printing from it, e.g. the energies.

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

More information about the gromacs.org_gmx-developers mailing list