Re: [gmx-users] grompp gives no molecules were defined in the system

Hi Marysa, The error is about the definition of mulecules, which suggests that there are no [ moleculetype ] directives. Did you #include the proper .itp file(s) with the necessary moleculetype definitions? If not, you'll have to provide more information, probably posting the topology file

Re: [gmx-users] grompp gives no molecules were defined in the system

Do you have the right number of atoms indicated on the second line of the .gro file? What is in your [molecules] directive in your topology? -Justin Marysa van den Berg wrote: Hi, I have a problem with Gromacs. I want to do MD simulations with my proteïn in a DPPC-membrane. Therefore I

RE: [gmx-users] grompp gives no molecules were defined in the system

Hi, The number of atoms in the second line of my .gro file are correct, I checked that. This is what my topology file says in the beginning: [ moleculetype ] ; Name nrexcl Protein 3 No changes here after the solvation. At the end after the [ atoms ] directive:

Re: [gmx-users] grompp gives no molecules were defined in the system

Marysa van den Berg wrote: Hi, The number of atoms in the second line of my .gro file are correct, I checked that. This is what my topology file says in the beginning: [ moleculetype ] ; Name nrexcl Protein 3 No changes here after the solvation. At the end after the [