User Tools

Site Tools


qm_mm_setup_for_reaction_coordinate_amber17

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
qm_mm_setup_for_reaction_coordinate_amber17 [2018/06/14 09:37]
root
qm_mm_setup_for_reaction_coordinate_amber17 [2018/06/14 09:49]
root
Line 37: Line 37:
 /''​ /''​
  
-*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! \\+*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__! \\
 **BEWARE OF THE SYMBOL FOR THE INVERTED COMMA**\\ **BEWARE OF THE SYMBOL FOR THE INVERTED COMMA**\\
 \\ \\
qm_mm_setup_for_reaction_coordinate_amber17.txt · Last modified: 2018/06/14 09:49 by root