[gmx-users] No default Ryckaert-Bell. types

[Aishwary Shivgan]

You will need to do a dihedral scan about required dihedral of the
molecule. Then fit the data ....dihedral potential vs angle to the R B
potential given in the manual.

Or you can use the already defined dihedrals from the ffbonded.itp if the
connectivity is similar to your molecule.
On Sep 3, 2015 7:39 PM, "Justin Lemkul" <jalemkul at vt.edu> wrote:

>
>
> On 9/3/15 7:19 AM, Daniele Veclani wrote:
>
>> Dear Naga Rajesh Tummala
>>
>> I read in the manual the part relating to Ryckaert-Bell. angles.
>>
>> But I did not understand how to enter the 5 parameters.
>>
>> Do you tell me where I can find a guide?
>>
>>
> You enter the parameters with a text editor.  The mechanics are simple,
> but deriving those values requires knowledge of the force field
> parametrization methodology.  For that, you have to go into the literature,
> do some QM, then do parameter fitting.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
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>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
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