[gmx-developers] short range energies

[David van der Spoel]

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.

 
>Thanks a lot
>Mehmet
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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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