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On 24/02/2012 4:06 PM, ramesh cheerla wrote:
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<div id=":4u">Dear Gromacs users,<br>
<br>
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 <br>
<br>
[ defaults ]<br>
; nbfunc comb-rule gen-pairs fudgeLJ
fudgeQQ<br>
2 1 no
0.0 1.0<br>
Here my doubt are <br>
1) Am i using correct options for the combination-rule and
fudgeQQ ? <br>
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See 4.1.2 for combination rule. fudgeQQ effects electrostatic
interactions.<br>
<br>
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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?<br>
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Yes. See 5.7.1<br>
<br>
Mark<br>
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<br>
Thank you in advance.<br>
<br>
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<br>
Regards,<br>
Ramesh.
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