Running EFP calculations

This section deals with performing pairwise EFP calculations on a unit cell of a benzene crystal.

Preparing LIBEFP input file

After obtaining the EFP parameters in the form of a .efp file from the MAKEFP job run, we can prepare the LIBEFP input file to run an actual EFP calculation in the software library LIBEFP. This what a template libefp input file looks like:

Fragment name check

It is essential that the fragment name in the input file has a .efp file of the same name in the same directory. The $FRAGNAME section in the header of the .efp file also needs to have the same fragment name as that in the input file (check video tutorial for detailed instructions), to ensure that the EFP calculation runs without any errors.

Running a calculation

To run an EFP calculation on the system, we use the command: efpmd <libefp_input_file_name>

Output

The output of an EFP calculation typically gives the following output: