[gmx-users] Grompp Error No default Ryckaert-Bell. types
jalemkul at vt.edu
Fri Jul 10 23:10:52 CEST 2015
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
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
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Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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