[gmx-developers] short range energies

David van der Spoel spoel at xray.bmc.uu.se
Wed Mar 20 21:41:26 CET 2002

On Wed, 20 Mar 2002, Mehmet Suezen wrote:

>zero in
>energy files. Here is my prints from mdrun, potential energies *(in my
>case 13,14,15
>element of ener[] is zero all the time. Parameters are passing. But I'd
>like to
>know where exactly those potential actually called, in order to check
>the source 
>of my problem.
>MDRUN  out
>frnbfp at force.c 0
>functype[0] at force.c 14
>functype[1] at force.c 14
>functype[2] at force.c 14
>functype[3] at force.c 14
>frbBHAM at force.c 0
>frbNEW at force.c 0
SHouldn't this be 1 ? In order to use your new potential?
Maybe your parameters aren't set? They are copied to a matrix somewhere in

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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