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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 [2020/08/21 10:15] (current)
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 ====== 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.
exercises/2015_uzh_molsim/nacl_free_energy.1429791640.txt.gz ยท Last modified: 2020/08/21 10:15 (external edit)