[gmx-users] Options for the buckingham potential
Mark.Abraham at anu.edu.au
Fri Feb 24 07:15:56 CET 2012
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
> Thank you in advance.
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