[gmx-users] Options for the buckingham potential

[Mark Abraham]

On 24/02/2012 4:06 PM, ramesh cheerla wrote:
> Dear Gromacs users,
>
>                                 i am planning to use buckingham 
> potential for non-bonded interactions. i am specifying the same thing 
> in the [defaults] directive  of the forcefield.itp file as
>
> [ defaults ]
> ; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
>         2                  1                 no                0.0     1.0
> Here my doubt are
> 1)  Am i using correct  options for the combination-rule and fudgeQQ ?

See 4.1.2 for combination rule. fudgeQQ effects electrostatic interactions.

> 2)   what i understood from manual is usage of option 'yes' for the 
> gen-pairs is not allowed with the buckingham potential and fudgeLj is 
> used only when gen-pairs is set to 'yes'   is my understanding correct?

Yes. See 5.7.1

Mark

>
>
> Thank you in advance.
>
>
>
> Regards,
> Ramesh.
>
>
>

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