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>
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>
<br><br>Thank you in advance.<br><br><br><br>Regards,<br>Ramesh.<br>