[gmx-users] couldn't find topology match for atom type opls_102

Justin A. Lemkul jalemkul at vt.edu
Sat Aug 6 13:38:35 CEST 2011

Amir Abbasi wrote:
> while running grommp_d I see this error.
> Couldn't find topology match for atomtype opls_102
> Aborted

The error arises when you try to use an atom type in an implicit solvent 
calculation which does not have proper GB parameters.  opls_102 corresponds to 
the OPLS-UA N atom in RNH3+, which is probably not much different from the 
OPLS-AA equivalent in terms of its radius and scaling factor.  Perhaps you 
should consider using OPLS-AA, for which GB parameters are implemented.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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