desff

Kateryna Goloviznina
Agilio Padua

Contents

• nonpol-des/: molecule files and non-polarisable force field database.

• pol-des/: fragment files and polarisable force field database.

• example_pol-des/: examples of choline chloride - ethylene glycol (ChCl-EG) molecule files and force field database.

Tutorial

Follow the tutorials to to create the input files for DES using the non-polarisable and polarisable force fields.