[gmx-developers] innerc to forcebuf

[David van der Spoel]

On Thu, 28 Mar 2002, Mehmet Suezen wrote:

>How forcebuffer or total potential energy extracted from innerc
>innerloops in the code to 
>energy arrays of md.c? 
In force.c, the innerloops are called with:
  do_fnbf(fp,cr,fr,x,f,md,
	  fr->bBHAM ? grps->estat.ee[egBHAM] : grps->estat.ee[egLJ],
	  grps->estat.ee[egCOUL],box_size,nrnb,
	  lambda,&epot[F_DVDL],FALSE,-1);
The energies are stored in grps->estat.ee[egBHAM] or grps->estat.ee[egLJ]
and grps->estat.ee[egCOUL] (this is to support multiple energy groups)

In md.c these terms are summed using a call to sum_epot:
    /* Sum the potential energy terms from group contributions */
    sum_epot(&(parm->ir.opts),grps,ener);
 
This function is in tgroup.c

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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