francesco oteri wrote:
Dear gromacs users,
I am trying to build the topology for a protein-ligands system. When I
run grompp I obtain 96 of the following errors:
ERROR 1 [file topol_Protein_chain_S.itp, line 38658]:
No default Proper Dih. types
The errors correctly says that dihedral parameters are missing for my
ligands.
My question is, there is a method to avoid considering such a dihedrals,
avoiding topology editing?
In other words, I don't wanna edit the .top file removing by-hand the
lines generating the error.
If you're missing parameters, you need to assign them. Whether or not that
requires deriving new dihedral types depends on the complexity of the molecule.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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