[gmx-users] Error: Atomtype CH2 not found

[Paul Buscemi]

If the itp is correct then modify atomnames2types to add the correct bonds and bond lengths

PB

> On Dec 13, 2019, at 7:52 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 
> 
> 
>> On 12/13/19 2:18 AM, Muthusankar wrote:
>> Dear Gromacs users,
>> I am simulating a protein-ligand complex and performing the grompp command
>> before adding ions to the system. I got the error.
>> *Fatal error: *(file: ligand.itp)
>> Atomtype *CH2 not found*.
>> *command used:*
>> gmx grompp -f ions.mdp -c protein_box.gro -p protein.top -o ions.tpr
>> 
>> Please guide me, How to rectify the problem.
>> 
> 
> This means you're trying to use an atom type that your force field doesn't recognize. Either you're mixing and matching force fields (never do this) or your ligand topology relies on new atom types that should be introduced into the force field, in which case the source of the ligand topology (server, etc.) should provide that information.
> 
> -Justin
> 
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