[gmx-developers] short range energies

Mehmet Suezen suzen at theochem.tu-muenchen.de
Tue Mar 26 11:20:28 CET 2002

David van der Spoel wrote:
> On Wed, 20 Mar 2002, Mehmet Suezen wrote:
> >David van der Spoel wrote:
> >> >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
> >> force.c
> >
> >Problem occured here is even if I use any of the potential (LJ or BHAM),
> >energy is zero.
> >What I know is boolean for my potential is zero (a bug) but parameters
> >are there as I print
> >idef->iparams[k].bham.a in force.c. I suspect that I might assign
> >incorrect nbf_indexsrc/mdlib/ns.c,
> >Is it possible?
> One more thing: in ns.c (or force.c) an array is made bHaveLJ for atoms to
> see whether LJ interaction should be computed. You may have to set these,
> oterwise the neighboursearcher will not put atom pairs in the
> neighbourlist.

as far as I've seen in ns.c in function search_neighbours(), how it puts
particles in to list if one choose bham for example? Or, how could one
be sure
that neighborlist constructed properly?

thanks for the comments.


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