[gmx-users] Options for the buckingham potential
rameshgromacs at gmail.com
Fri Feb 24 06:06:06 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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