[gmx-users] topology error.

[Justin Lemkul]

On 8/4/16 7:50 AM, kalai sivam wrote:
> dear gromacs user,
>
>    i got only  Ryckaert-Bell. types. error.
>
>
>
> *ERROR 2 [file topol.top, line 182]:  No default Ryckaert-Bell. types*
>
>
>  similarly 10 errors
> *.*
>
> no idea to solve the problem.

You are specifying an interaction for which the force field does not have 
parameters.

> please..... say basic suggestion.....
> what are the basic parameters should be followed ..???
>

Either use a force field that can describe the molecule(s) of interest, or you 
will have to parametrize the missing interaction(s) yourself.  This requires 
careful study of the force field literature and typically a fair amount of QM 
calculations to get force constants, potential energy profiles, and charge 
distributions assigned correctly.  Unfortunately, there's nothing "basic" about 
it :)

-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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