[gmx-users] Options for the buckingham potential

[ramesh cheerla]

Thank you for your valuble suggestion.

On Fri, Feb 24, 2012 at 12:02 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

>  On 24/02/2012 5:15 PM, Mark Abraham wrote:
>
> 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.
>
>
> Actually, 4.1.2 is wrong about the combination rule for B. See example in
> 5.7.1 for correct combination rule.
>
> Mark
>
>
>  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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