[gmx-users] 1,4 interactions

[Gavin Melaugh]

Hi all

Can someone please get back to me on this. I have generated my own
topology file from OPLS parameters by hand with the following format. I
am now concerned that I haven't been calculating 1,4 interactions, which
I thought were generated by setting gen-pairs = yes. I have read section
5 of the manual several times but am still unclear about this.

Cheers

Gavin

parameter level
> [defaults]
> ; nbfunc    comb-rule     gen-pairs        fudgeLJ     fudgeQQ
>      1         3              yes            0.5         0.5
>
> [atomtypes]
> ;type     mass           charge      ptype     sigma(nm)     epsilon(kjmol-1)
>
>
> ;Molecular level
> [moleculetype]
> ;       name         nrexcl
>         tertpentane      3
>
>
> [atoms]
> ; atomnr  type   resnr  residue   name    cgnr     charge     mass
>
>
> [bonds]
> ;  ai    aj   func   b0(nm)       kb(kjmol-1 nm-2)
>
>
> [angles]
> ;  ai    aj    ak   func  theta(deg)    ktheta(kjmol-1 rad-2)
>
>
> [dihedrals]
>
>
> ;System level
> [system]
>
>
> [molecules]
> ; moleculename     number
>
>
>
>
>
>