[gmx-users] How to implement LJ 6-12 function form?

[Eric Smoll]

Hello Kester,

Setting the first value in the defaults directive to 1 indicates that you
want to use the 6-12 LJ potential. As far as I understand, setting N is
only necessary if you want the repulsive LJ term to be something other than
12. I don't think you need to do anything else. The first defaults entry
looks good.

See page 144 of the Gromacs 5.0.2 manual.

Best,
Eric

On Tue, Oct 28, 2014 at 7:40 PM, Kester Wong <Kester2014 at ibs.re.kr> wrote:

> Dear all,
>
>
> I am using GROMACS 5.0, could anyone tell me how can I use the LJ 6-12 in
> my calculations?
>
> My force field [ defaults ] is as follows:
>
>
> [ defaults ]
>
> ; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
>
> 1               2               yes             0.5     0.5
>
>
> According to the manual, do I add "N" equals to 12 to enable the LJ 6-12
> (carbon-water) interaction parameters to be used, without using the look up
> table "table6-12.xvg"?
>
>
> [ defaults ]
>
> ; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ    N
>
> LJ               2               yes             0.5     0.5
>           12
>
> My current system already has the following parameters bonding,
> nonbonding, graphene, water and ions topologies; based on the TIPS3P and
> CHARMM27 models.
>
> Thanks for any input!
>
> Regards,
> Kester
>
>
>
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