Author: Marc Riera
Email: mrierari@ucsd.edu
Supervisor: Francesco Paesani, Associate Professor @ UCSD department of Chemistry and Biochemistry
Title: The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions
PAPER: Phys. Chem. Chem. Phys., 2016,18, 30334-30343
Keywords: Many-Body Molecular Dynamics, MB-pol, ion hydration, potential energy surface
Work Framework: Start date: January 2016. Publication date: September 2016


This folder contains the code and the data used to generate our PCCP 2016, 18, 30334. To compile the code, make sure you have the proper libraries installed, and do:
cd code_ttm-nrg
./configure.sh

This will create three new folders. All the executables are in the bin folder

This will compile the main executables of our code. To know the arguments, please run them without any command line argument, and it will print the help.
+ Energy: Computes the interaction and binding energy of a given alkali-water configuration
+ Optimize: Optimizes the given configuration, and saves the output as an XYZ file
+ Normal Modes: Computes the normal modes of an optimized configuration
+ Fit-buckingham-water-ion: Code used for fitting and obtaining the potential

The data folder contains the configurations that were used to obtain the main figures, and the fitted paramters. Running energy calculations on them will give you the same results as in the paper. 

Note about the ab initio calculations:
All the MOLPRO and GAUSSIAN calculations were run using MOLPRO 2015.1 and GAUSSIAN 09. If you want to reproduce those calculations, please refer to the MOLPRO and GAUSSIAN user manuals, and use the same basis sets used in our manuscript. All these basis sets are available by default in both programs. For the MOLPRO calculations, pelase refer to the SI of the manuscript to follow the two-point extrapolation to the complete basis set.