[gmx-users] OPLS-AA Unknown Atomtype

Justin A. Lemkul jalemkul at vt.edu
Tue Aug 23 12:45:12 CEST 2011

Yao Yao wrote:
> Hi all,
> I am constructing a new molecule in OPLS force field. Though I modified 
> ffbonded.itp, ffnonbonded.itp, atomtypes.atp
> aminoacids.rtp, it still gives error "Unknown Molecule_Atomtype". I have 
> opened all the files in the OPLS force field but really do not see any 
> other files I could modify.

Please copy and paste the exact error message from the terminal, as well as the 
command that gave the error.  I can't find any reference in the code to the 
error you posted, but the actual screen output will have all the relevant 


> Does anyone have this kind of problem before?
> Thanks,
> Yao


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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