On Tue, Apr 08, 2008, Chih-Ying Lin wrote:
>
> Here is the example
>
> The frcmod file
> DIHE
> ca-ne-nf-ca 2 100000 0.000 1.0
> ca-ca-ne-nf 2 1.43 180 3.0
> ca-ca-nf-ne 2 1.43 180 3.0
> ha-ca-ca-ha 2 9.52 0.000 1.0
> ca-ca-ca-ca 2 9.52 0.000 1.0
>
>
> The prmtop file
> 52: 0.715 3.14 3.0 :1.C5 :1.C4 :1.N1 :1.N2 (9,11,12,13)
> 53: 50000.000 0.00 1.0 :1.C4 :1.N1 :1.N2 :1.C7 (11,12,13,14)
> 54: 0.715 3.14 3.0 :1.N1 :1.N2 :1.C7 :1.C8 (12,13,14,15)
> 55: 0.715 3.14 3.0 :1.N1 :1.N2 :1.C7 :1.C12 (12,13,14,23)
> 43: 4.760 0.00 1.0 :1.C3 :1.C2 :1.C1 :1.C6 (1,3,5,7)
> E 44: 4.760 0.00 1.0 :1.C3 :1.C4 :1.C5 :1.C6 (1,11,9,7)
>
So: my wild-ass guess (below) was indeed correct:
> > > Why are the value parameters in the prmtop file only half of the
> > value of parameters in the frcmod file
> >
> > p.s. my WAG is that you may(?) be talking about torsion potentials
> > that have a "division factor" of two.
> >
...dac
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Received on Fri Apr 18 2008 - 21:18:00 PDT
