[gmx-users] removing dihedral
francesco.oteri at gmail.com
Mon Nov 21 21:18:05 CET 2011
I am using parameters already developed for CHARMM. So I guess the
parameters are right and I am sure there is no error in the trasformation
from CHARMM to GROMACS format. May the option "-zero" in grompp solve my
Il 21/11/2011 21:00, Justin A. Lemkul ha scritto:
> 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.
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