CP2K Open Source Molecular Dynamics

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exercises:2016_summer_school:qmmm [2016/08/25 09:05] – mwatkinsexercises:2016_summer_school:qmmm [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 2: Line 2:
  
 Here is the example file for KCl from the lecture Here is the example file for KCl from the lecture
 +
 +A full tar ball is here {{exercises:2016_summer_school:qmmm_island.tar.gz | qmmmm_island.tar.gz}}
  
 <code cp2k input.inp> <code cp2k input.inp>
Line 178: Line 180:
  
 <code cp2k motion.inc> <code cp2k motion.inc>
-&GEO_OPT+&MOTION 
 +  &GEO_OPT
      OPTIMIZER LBFGS      OPTIMIZER LBFGS
   &END   &END
Line 191: Line 194:
 </code> </code>
  
-<file kcl.xyz> +<code xyz kcl.xyz> 
-    3.15000       15.00000        3.15000+48 
 + 
 +Cl         0.00000       15.00000        0.00000 
 +Cl         3.15000       15.00000        3.15000
 Cl         0.00000       15.00000        6.30000 Cl         0.00000       15.00000        6.30000
 Cl         3.15000       15.00000        9.45000 Cl         3.15000       15.00000        9.45000
Line 239: Line 245:
 K          9.45000       21.30000        6.30000 K          9.45000       21.30000        6.30000
 K          6.30000       21.30000        9.45000 K          6.30000       21.30000        9.45000
-</file>+</code>
exercises/2016_summer_school/qmmm.1472115947.txt.gz · Last modified: 2020/08/21 10:15 (external edit)