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
Last revision Both sides next 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