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exercises:2016_uzh_cmest:geometry_optimization [2016/10/12 11:16] – [4. Step: Visualize the geometry optimization] tmuellerexercises:2016_uzh_cmest:geometry_optimization [2016/10/19 12:04] – [2. Step: Optimizing the geometry] tmueller
Line 113: Line 113:
 &GLOBAL &GLOBAL
   PROJECT ethane1_opt   PROJECT ethane1_opt
-  RUN_TYPE GEOM_OPT+  RUN_TYPE GEO_OPT
   PRINT_LEVEL MEDIUM   PRINT_LEVEL MEDIUM
 &END GLOBAL &END GLOBAL
Line 170: Line 170:
  
  
-===== 3. Step: Optimizing the geometry with alternative geometry =====+===== 3. Step: Optimizing the geometry with an alternative geometry =====
  
 Now change the used coordinate file to ''ethane2.xyz'' and update the ''PROJECT'' name to not overwrite the results from the previous simulation and run it again. Now change the used coordinate file to ''ethane2.xyz'' and update the ''PROJECT'' name to not overwrite the results from the previous simulation and run it again.
exercises/2016_uzh_cmest/geometry_optimization.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1