[gmx-developers] short range energies

David van der Spoel spoel at xray.bmc.uu.se
Wed Mar 20 22:23:46 CET 2002

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

>Thanks a lot
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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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