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

[Justin Lemkul]

On 7/10/15 9:47 AM, Anurag Dobhal wrote:
> Dear gromacs users.
>
> I am simulating a molecule in opls-aa force field.
> While running energy minimization I did get the error
> "No default Ryckaert-Bell. types".
>
> I checked the line in topol.top and it says that dihedral for ( C-CT-OH-HO)
> has No default Ryckaert-Bell. types. but on checking   ffbonded.itp I found
> that this dihedral is already  present
> as in line 1346 as.
>    C      CT     OH     HO      3     -0.44350   3.83255   0.72801  -4.11705
>    0.00000   0.00000 ;
>
> anybody have any idea what is the reason for this error ???
>

grompp doesn't lie.  Make sure you're looking at the right line/interaction in 
the topology.

-Justin

-- 
==================================================

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
http://mackerell.umaryland.edu/~jalemkul

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