[gmx-users] Options for the buckingham potential

[Mark Abraham]

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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