[gmx-users] How to screen Coulomb interactions between some pairs.
spoel at xray.bmc.uu.se
Sat May 7 17:05:55 CEST 2005
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
> [ 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.
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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