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

[Mark Abraham]

Hi,

How do you want your atoms with lj parameters to interact with atoms with
Buckingham parameters?

Mark

On Fri, 5 Aug 2016 08:53 Andreas Mecklenfeld <
a.mecklenfeld at tu-braunschweig.de> wrote:

> 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
>
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