[lammps-users] Converting from (*.car ) to LAMMPS input format

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1

Hi,

Please, just a quick question.

How do you convert a (*.car) input file to LAMMPs input format file.

Thanks.

Jide

2

Hi,

Please, just a quick question.

How do you convert a (*.car) input file to LAMMPs input format file.

it is not entirely straightforward, since the .car file has no information
about the forcefield parameters, as far as i know.

have you checked the msi2lmp tool in the LAMMPS distribution?

alternatively you can try importing the .car file into VMD and
then use some scripting to assign atom types and related data
and then write out the results with the topotools plugin (via
topo writelammpsdata).

in both case you will have to carefully examine and most likely
edit the resulting file(s).

cheers,
    axel.

3

Hi,

In case you want to use the msi2lmp tool, you’d need the mdf and car file to be able to convert it into the LAMMPS input format.

A simpler method would be to read the .car text file into excel, separate it into columns as required in LAMMPS input format, then add the other conditions and types such as atoms, atom types,etc. above the coordinates. Save it as data.*

Harish .