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--- exercises_single_point_calculation_v2 [2015/02/06 14:09] – [Part II: Computation of the LJ energy curve] sclelia
+++ exercises:2015_ethz_mmm:single_point_calculation [2015/02/12 13:26] – oschuett
@@ Line 166: / Line 166: @@
 </note>
-  * The " LENNARD-JONES " section must be present for three possible couples: Ar-Ar, Xe-Xe and Xe-Ar.  Example:
+  * The " LENNARD-JONES " section must be present for all the three possible couples: Ar-Ar, Xe-Xe and Xe-Ar.  Example:
 <code>
       &LENNARD-JONES ! Lennard-Jones parameters for Ar-Ar interaction
           atoms Ar Ar
-          EPSILON    [K_e]
+          EPSILON    [K_e] 119.8
-          SIGMA [angstrom]
+          SIGMA [angstrom]  3.401
           RCUT  [angstrom]  25.0
       &END LENNARD-JONES
+      &LENNARD-JONES ! Lennard-Jones Xe-Xe parameters
+           atoms Xe Xe
+           EPSILON    [K_e] 232
+           SIGMA [angstrom]  3.98
+           RCUT  [angstrom] 25.0
+       &END LENNARD-JONES
       &LENNARD-JONES ! Lennard-Jones parameters for Ar-Xe interaction
           atoms Ar Xe
@@ Line 180: / Line 186: @@
           SIGMA [angstrom]  YOUR SIGMA
           RCUT  [angstrom]  25.0
         &END LENNARD-JONES
 </code>
-  * The " CHARGE " section must be duplicated:
+  * The " CHARGE " section must be also duplicated:
 <code>
@@ Line 197: / Line 203: @@
 </code>
+===== Questions =====
+  * Sketch the LJ energy curve for the two set of parameters ($\sigma$ and $\epsilon$) provided.
+  * Report, for both curves, the minimum energy distance and the depth of the minimum.
+  * What are the major differences between the curves? How do they relate to the sets of parameters provided?