[gmx-developers] short range energies

Mehmet Suezen suzen at theochem.tu-muenchen.de
Thu Mar 21 22:02:32 CET 2002

David van der Spoel wrote:
> 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.

May be it is related, does return value of  nbf_index in src/mdlib/ns.c
affect energy calculation? Appears to be ? And what one must expect
behaviour of this returns? it was not the case for me.

since that file has an error statement;
"Call your Gromacs dealer for assistance"


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