User Tools

Site Tools


exercises:2015_uzh_molsim:nacl_free_energy

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

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
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.
exercises/2015_uzh_molsim/nacl_free_energy.txt ยท Last modified: 2015/05/26 16:19 by yakutovich