[gmx-developers] fshift

Daniele Bemporad DANIELE at biop.ox.ac.uk
Fri Jun 6 20:30:55 CEST 2003

Hi all, hi David
In the previous e-mail I forgot to also ask about "fshift[is3]" in 
innerc.c and its arguments is3, is3+1, is3+2.
The problem is that if I change the calculation of the force and I update 
the variable "f [atom number] [x, y or z axis]" , I get NO effect on the 
atomic positions, unless I also update this (still mysterious to me) 
variable "fshift". What is this about ? Can please anybody tell me what 
exactly the 2 elements of the array are in bonded and non-bonded 
interactions: fr->fshift[1st_element][2nd_element] ?
Thanks a lot
Daniele Bemporad

On 6 Jun 2003, David wrote:

> On Fri, 2003-06-06 at 19:47, Daniele Bemporad wrote:
> > Hi all
> > Can anybody please explain me or tell me where I can find an explanation 
> > for the variable "fr->fshift[*]" (with *=t1,t2,t3,CENTRAL) in subroutines 
> > "do_dih_fup" and "angles" in file bondfree.c ? And an explanation for its 
> > arguments t1,t2,t3,CENTRAL ?
> there's a bit of an explanation in the appendix of the manual.

More information about the gromacs.org_gmx-developers mailing list