after the NEB calculation, how to determine the value of reaction coordinate?
Posted: Mon May 11, 2009 10:05 pm
Dear all:
I finished several NEB calculations, now I want to plot the Minimum energy path, but I don't know where I can get the value of the reaction coordinate?
I 'm not sure if I understand the meaning of reaction coordinate clearly. Does it mean the distances between the relaxed images and the first image 00? Is there a output file for the value of reaction coordinate? Thanks a lot! Have a nice day!
I finished several NEB calculations, now I want to plot the Minimum energy path, but I don't know where I can get the value of the reaction coordinate?
I 'm not sure if I understand the meaning of reaction coordinate clearly. Does it mean the distances between the relaxed images and the first image 00? Is there a output file for the value of reaction coordinate? Thanks a lot! Have a nice day!