[gmx-users] Trying to add Buck.ham (SR) while the default nonbond type is LJ (SR)

[Andreas Mecklenfeld]

Dear Gromacs-users,

I'm trying to modify some intermolecular Lennard-Jones interactions 
based on the GAFF force field. I've altered the topology file according to

############################################################################

[ defaults ]
; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
1               2               yes             0.5     0.8333

[ atomtypes ]
...

[ nonbond_params ]
type1    type2    sigma    epsilon
...

#include ...

  [ system ]
...

  [ molecules ]
...



############################################################################

Sigma and epsilon for atoms type1 and type2 are calculated according to 
the Lorentz-Berthelot combination rule. The error I receive is

"Trying to add Buck.ham (SR) while the default nonbond type is LJ (SR)", 
though I obviously want to use LJ and did not intentionally set any flag 
for Buckingham. Is there any way to fix this?

Cheers,

Andreas


-- 
M. Sc. Andreas Mecklenfeld
Stipendiat

Technische Universität Braunschweig
Institut für Thermodynamik
Hans-Sommer-Straße 5
38106 Braunschweig
Deutschland / Germany

Tel: +49 (0)531 391-2634
Fax: +49 (0)531 391-7814

http://www.ift-bs.de