Thanks for the reply, but the problem with frcmod is there doesn't seem to
be a place for a polarizabilities in that format. With that in mind, I was
thinking I would need to modify the Amoeba files more fundamentally.
On Wed, May 4, 2011 at 2:26 PM, Ben Roberts <ben.roberts.geek.nz> wrote:
> Hi Rob,
>
> On 4/5/2011, at 9:04 a.m., r smith wrote:
>
> > Since it appears Amoeba may not recognize the atom types I'm using, what
> > files would need to be modified to add parameters to Amoeba?
>
> I think what you would need to do is write an FRCMOD file that supplies the
> missing parameters. For details, see:
>
> http://ambermd.org/formats.html#frcmod
>
> Can others clarify whether an FRCMOD file works for AMOEBA?
>
> Ben
>
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Received on Wed May 04 2011 - 13:30:03 PDT
