[gmx-users] Options to be specified for the buckingham potential

ramesh cheerla rameshgromacs at gmail.com
Thu Feb 23 19:14:01 CET 2012

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 ?
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?

Thank you in advance.

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