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

[xieyh at hkusua.hku.hk]

Dear Dr. David:

What you mean is that fudgeQQ=0.0 can only make 1-4 interactions between pairs
to be zero, and normal electrostatic interactions can not be eliminated if
atoms are charged? If yes, any alternative to achieve such a goal?

Thanks.


Xie Yinghong
Hong Kong Univ.



On Sat, 2005-05-07 at 22:56 +0800, xieyh at hkusua.hku.hk wrote:
> 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.
This is only for the 1-4 interaction (or pairs). Non bonded interactions
are at full strength.
> 
> Here, I am not sure whether gen-pairs = yes or no. Anybody can give me a
hint?
> 
> 
gen_pairs is only for the parameters.


> Thanks a lot.
> 
> 
> 
> Xie YH
> Hong Kong Univ.
> 
> 
> 
> 
> 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
-- 
David.