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qm_mm_setup_for_reaction_coordinate

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qm_mm_setup_for_reaction_coordinate [2016/03/07 14:23]
root created
qm_mm_setup_for_reaction_coordinate [2018/07/16 11:45] (current)
root
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 ===== General setup ===== ===== General setup =====
  
-  * Do not break polar atoms. Always Csp3-Csp3 bonds such as Cα-Cβ\\+  * Do not break bonds involving ​polar atoms. Always Csp3-Csp3 bonds such as Cα-Cβ\\
   * Be careful when defining the sign in a LCOD:\\   * Be careful when defining the sign in a LCOD:\\
   * ""​i""​ means the pairs of atoms that are involved in the reaction coordinate; can be more than 4 atoms.\\   * ""​i""​ means the pairs of atoms that are involved in the reaction coordinate; can be more than 4 atoms.\\
qm_mm_setup_for_reaction_coordinate.txt · Last modified: 2018/07/16 11:45 by root