The molecule name you have in your .top file, in the [ molecules ]
section, does not match the molecule name in your .itp (could also be
within your .top) file, in the [ moleculetype ] section.
Catch ya,
Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.war...@monash.edu
-
When the only tool you own is a hammer, every problem begins to resemble a
nail.
On Mon, 25 Feb 2019 at 02:24, banijamali_fs wrote:
> Hi there,
>
> I'm simulating the adsorption of H2 on a structure (Metal organic frame
> work), after making the pdb structure and running the first cmmand of
> gromacs to have gro file, I added two atoms of CU and one hydrogen
> molecule to the gro file and also changed the number of the atoms at the
> top of gro file. Then I run the following commands up to the command
> about energy minimization that I got this error( No such molecule type
> hydrogen), I want to ask that, gromacs knows H2 molecule, why it says
> that, no such molecule type? it means that I should introduce it agin in
> aminoacids.rtp file?
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