The closest parameter I see in gaff.dat is
hc-c3-c3-c3 1 0.16 0.0 3. Junmei et al, 1999
You might want to check out if this parameter can represent your
structure. If not, you will need to calculate your own parameters.
Ilyas Yildirim, Ph.D.
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= Ryan Hall #4035 (Nano Building) - Ph.: (847)467-4986 =
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http://www.pas.rochester.edu/~yildirim/ =
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On Fri, 26 Apr 2013, Vedat Durmaz wrote:
> hi folks,
>
> i've been using many molecules parameterized with antechamber (acpype)
> with gromacs simulations. what i need now is a list of torsional and
> angle parameters for certain sets of atom types.
>
> e. g. dihedral parameters for
>
> c c3 c3 hc
>
>
> are such files/lists available in the antechamber installation path or
> somewhere in the internet?
>
> please, don't kill me for asking (probably) stupid questions!
>
> have a nice weekend
> vedat
>
>
>
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Received on Fri Apr 26 2013 - 10:00:02 PDT
