[gmx-developers] short range energies

David van der Spoel spoel at xray.bmc.uu.se
Fri Mar 22 02:03:09 CET 2002

On Thu, 21 Mar 2002, Mehmet Suezen wrote:

>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"

and also a comment:
   * No error checking here!

maybe you should also print the result of nbf_index routine, and verify 
that it points to your routine.

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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