[gmx-users] change the top file of a homodimer protein

[Justin Lemkul]

On 4/3/20 5:12 PM, Qasim Pars wrote:
> Dear users,
>
> My protein has a homodimer structure. Here is the last part of the topology
> (.top) file:
> [ molecules ]
> ; Compound        #mols
> Protein_chain_A     1
> Protein_chain_B     1
>
> The topology (.itp) files of both chains are the same. My question is that
> can I change the last part of the topology file as follows?
> [ molecules ]
> ; Compound        #mols
> Protein                    2

Not without modifying/removing #include statements and renaming the 
[moleculetype] in one of those #included .itp files to "Protein"

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
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