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qm_mm_setup_for_reaction_coordinate_amber17

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qm_mm_setup_for_reaction_coordinate_amber17 [2018/06/14 09:49]
root
qm_mm_setup_for_reaction_coordinate_amber17 [2018/06/14 09:49] (current)
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 *Specify the reaction coordinate (as done formerly in the ''​ncsu_smd''​ section of the Amber14 input file) in the __external__ file **cv.in**. \\ *Specify the reaction coordinate (as done formerly in the ''​ncsu_smd''​ section of the Amber14 input file) in the __external__ file **cv.in**. \\
-Note that the "​x"​ can no longer be used for the definition of the elements of the steering path, //i.e.// those elements must be real numbers! \\+Note that the "​x"​ can no longer be used for the definition of the elements of the steering path, //i.e.// those elements must be __real numbers__! \\
 **BEWARE OF THE SYMBOL FOR THE INVERTED COMMA**\\ **BEWARE OF THE SYMBOL FOR THE INVERTED COMMA**\\
 \\ \\
qm_mm_setup_for_reaction_coordinate_amber17.txt ยท Last modified: 2018/06/14 09:49 by root