[gmx-users] fatal error occuring.

Justin A. Lemkul jalemkul at vt.edu
Fri Nov 18 16:55:02 CET 2011

swati patel wrote:
> Hello Justin,
> Somehow I obtained ligand and protein topology in charmm force fields.
> After command grompp,I am getting an error "No such moleculetype LIG" 
> where lig is my ligand abbreviation.
> Any suggestions for my error??

Have you done the proper tutorial material?  The is one for protein-ligand 
complexes that will show you how to set up the topology and coordinate files 
appropriately.  I posted the link earlier today; it is also available on the 
Gromacs website on the Tutorials page.



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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