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

[Anurag Dobhal]

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 ???









*Anurag DobhalJunior Research fellowSupervisor: Dr. Ratnesh D.
JainDepartment of chemical engineeringInstitute of Chemical
Technology400019, [phone]*
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[Justin Lemkul]

Post by Anurag Dobhal
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

***@outerbanks.umaryland.edu | [phone]
http://mackerell.umaryland.edu/~jalemkul

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