On Fri, Jun 05, 2009, Jorgen Simonsen wrote:
>
> I have included a metal ion and from literature it seems that the dihedral
> angle can disregarded so I set the in a frcmod-file
> DIHEDRAL
> CR-YA-CU-SM 3 0.75 0.0 3.
>
> but is this a correct way to set it to zero? Any hints or comments
No. You want the force constant (0.75 above) to be zero.
...dac
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Received on Sat Jun 06 2009 - 01:09:40 PDT
