[gmx-users] RE: phosphate ion force field again!
Ing. Vojtěch Spiwok
Vojtech.Spiwok at vscht.cz
Tue Mar 30 12:12:01 CEST 2004
> Dear gmx-users,
> Thanks for your telling me about the phosphate ion's force field.Now I
>different case about phosphate ion. There is a Pi32 linear chain, and I
want to take
>the middle of this chain as an identical phosphate ion. In the Dr D. van
>literature, the polyphosphate such as Pi4 and Pi8 was taken as a whole
>In my case, I want to devide the chain into three types,every phosphate ion
>polyphosphate was seen as a unit. So I need to do some regulations on the
>force field! I have tried to learn the method in the literature and failed
in cracking it.
>My method was listed as follows.
> %chk = phosphate
> #b3lyp/6-31++g** opt SCRF(Dipole,A0=3.58,Dielectric=78.5) Pop=MK
> phosphate ion atomic charge
> -1 1
> P 0 0.283081 0.236649 0.418137
> O 0 1.531021 -0.506180 -0.280106
> O 0 -0.035156 -0.804382 1.604141
> O 0 -0.899780 -0.129669 -0.613144
> O 0 0.455368 1.658554 0.790207
> H 0 1.756866 -0.038971 -1.088440
> H 0 -0.845230 -0.531906 2.041702
> I do not know what the wrong is. Would you please give some advices?
Thanks a lot.
> Best wishes,
This is some Gaussian input to calculate charges or so,
maybe not exactly the topic of this list.
Could you specify details on failure ?
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