# Open SourceMolecular Dynamics

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exercises:2015_uzh_molsim:nacl_free_energy

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 exercises:2015_uzh_molsim:nacl_free_energy [2015/04/23 12:20]127.0.0.1 external edit exercises:2015_uzh_molsim:nacl_free_energy [2015/05/26 16:19] (current)yakutovich 2015/05/26 16:19 yakutovich 2015/04/23 12:20 external edit 2015/05/26 16:19 yakutovich 2015/04/23 12:20 external edit Line 1: Line 1: ====== Profiles of potential energy and free energy ====== ====== Profiles of potential energy and free energy ====== - We are going to start with the simplified example of isolated $\text{Na}^+$ and $\text{Cl}^-$ in the //gas phase//, where we can directly compare the results of our computer simulation against the analytical ​formulae ​used to describe the interaction potential. + We are going to start with the simplified example of isolated $\text{Na}^+$ and $\text{Cl}^-$ in the //gas phase//, where we can directly compare the results of our computer simulation against the analytical ​formula ​used to describe the interaction potential. We have provided an input file ''​NaCl_pot.in''​ and a script ''​potential_energy.sh''​ that uses this input file to calculate the potential energy as a function of Na-Cl distance. We have provided an input file ''​NaCl_pot.in''​ and a script ''​potential_energy.sh''​ that uses this input file to calculate the potential energy as a function of Na-Cl distance.