Otello M Roscioni

Sure, Moltemplate is agnostic to the commands that you pass to LAMMPS. You only need to protect the variables that are not ment to be processed by Moltemplate. Therefore, the...

Another good place where to discuss force field development is the LAMMPS section of https://matsci.org/, which will soon replace the historic mailing list.

You defined your monomer correctly, but it is an error to use the `import E` statement, as this is only used for LT files containing force field parameters. The error...

PS the `-nocheck` option is necessary because a bond is defined, but the `bond_coeff @bond:B1` is not. More generally, the force field for the polymer should also include at least...

The first warning is to inform the user that the `atom_style full` structure is assumed in your `Data Atoms` section. To get rid of this warning, set the style explicitly...

Sorry for the super late reply! I believe the R4C type corresponds to `@atom:84`, which has the same Lennard-Jones parameters. Here is the list of carbon atom types that have...

The OPLS force field is designed to have universal atom types, therefore it is expected to trade off some chemical specificity. In the naphthalene example, the aromatic carbon atoms are...

Sorry, I have missed your point. You are right, the [LibParGen](https://traken.chem.yale.edu/ligpargen/) server does distinguish between aromatic and fusion C atoms. The OPLS-AA version which is distributed with Moltemplate is consistent...

Thank you very much for the suggestion: I would also involve @jewettaij in this work. I hope he is not too busy, but let's get this done soon.

Hey Andrew! Moltemplate is a great tool, and you cannot be responsible for maintaining third-party force fields. It would be helpful to add a version to every force field shipped...