Dear all,
I am using GROMACS 5.0, could anyone tell me how can I use the LJ 6-12 in my calculations?
My force field [ defaults ] is as follows:
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 2 yes 0.5 0.5
According to the manual, do I add "N" equals to 12 to enable the LJ 6-12 (carbon-water) interaction parameters to be used, without using the look up table "table6-12.xvg"?
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ N
LJ 2 yes 0.5 0.5 12
My current system already has the following parameters bonding, nonbonding, graphene, water and ions topologies; based on the TIPS3P and CHARMM27 models.
Thanks for any input!
Regards,
Kester
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