[gmx-users] No default Ryckaert-Bell. types
aishwaryshivgan55 at gmail.com
Thu Sep 3 22:18:12 CEST 2015
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 A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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