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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