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--- exercises:2017_uzh_acpc2:mol_sol [2017/05/09 08:23] – [Ramachandran plot] jglan
+++ exercises:2017_uzh_acpc2:mol_sol [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
-====== Potential energy surface of glyala dipeptide ======
+====== Molecular Solution ======
 ===== Ramachandran plot =====
@@ Line 26: / Line 26: @@
   - The atomic indices defining the dihedral indices in the input file ''geo.in'' are missing. Replace ''I1'' to ''I4'' by the atomic indices determined previously. //Note:// While VMD starts counting atoms from 0, CP2K starts counting from 1, i.e. the VMD indices need to be increased by 1.
   - Use ''perform-gopt.sh'' to perform the grid of geometry optimizations.
-  - Use gnuplot to plot the potential energy surface (we have provided a script ''epot.gp''). Which are the two most favoured conformations? <code> $ gnuplot</code><code> gnuplot >> load "epot.gp"</code>
+  - Use gnuplot to plot the potential energy surface (we have provided a script ''epot.gp''). Which are the two most favoured conformations? <code> $ gnuplot</code><code> gnuplot > load "epot.gp"</code>
 </note>
 ===== Water =====