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*** README FOR XMULTI V1.03


*** Christian J Burnham, UCD, 2019, christianjburnham@gmail.com




COMPILING AND RUNNING XMULTI


  1. Navigate to the xmulti/src directory
  2. Type: make. This should produce an executable, xmulti.f in xmulti/bin
  3. Make a new directory somewhere where you want to run the code and then navigate to this directory, e.g.: cd; mkdir test; cd test
  4. If this is your first time running XMULTI, try copying over the example input files from the input_files directory cp /../xmulti/input_files/mannitol/* ./
  5. Run the executable with the command: /../xmulti/bin/xmulti

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Calculates the energy and forces for molecular models in triclinic periodic boundary conditions using an Ewald sum written in spherical harmonics.

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