[gmx-users] How to screen Coulomb interactions between some pairs.

[xieyh at hkusua.hku.hk]

Dear users:

I need to make Coulomb interactions of some charged pairs to be zero. So, I
firstly define these pairs in [pairs] section, and modify the following part in
ffgmx.itp:

[ defaults ]
; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
   1             1               no              1.0     0.0

As seen, I set fudgeQQ = 0.0, what I expect is that the normal electrostatic
interactions will be scaled by a factor 0.0, then Coulomb interactions between
these pairs will be eliminated.

Here, I am not sure whether gen-pairs = yes or no. Anybody can give me a hint?


Thanks a lot.



Xie YH
Hong Kong Univ.