lammps file.data to gromacs files error: intermol.exceptions.UnimplementedSetting: ['pair_style', 'none'] has not yet been implemented in InterMol for LAMMPS.

[ananvodo]

Hello

I am running convert.py using the following command:

python intermol/convert.py --lmp_in /to_directory/mont0_333_K_15_single_layer.data --gromacs --odir test_output

I have tried with python 2.7 and 3.6 and all of them give me the same error:

intermol.exceptions.UnimplementedSetting: ['pair_style', 'none'] has not yet been implemented in InterMol for LAMMPS.

Can anyone help me if this is a bug, error or it just has not been implemented (as it says)? When I run the test_all.py I do not have any problem (that means my intermol is well installed).

The link to my lammp_file.data is this: link

Thanks

[ctk3b]

Yup that error means exactly that: we haven't implemented parsing of data files if pair_style isn't defined.

The usual way that we load LAMMPS files is via an input file that itself loads the data file.

See this example: https://github.com/shirtsgroup/InterMol/blob/master/intermol/tests/lammps/unit_tests/angle_permute-1_vacuum/angle_permute-1-data_vacuum.input#L14

[ananvodo]

Thanks for your response.

As a question, do you have some idea when it might be implemented?

[mrshirts]

Not clear. There is currently no financial support for InterMol, so we have no one on it. MolSSI may be developing a replacement, but that is currently slow.

[H-Hariman]

Hello, I have similar issue with the attached single-simple molecule to convert lammps to gromacs; I would be so appreciated if you could give a try to see if the same issue would appear from your side.

MOL.input.txt MOL.lmp.txt mol.log.txt

Thanks

[mrshirts]

We are unlikely to implement new functionality in the next few months.

[yel21]

Dear Intermol users,

Have anyone had an opportunity to solve this problem yet?

Thanks