MTD CV: &REACTION_PATH

Ross, Sun sunshou... at yahoo.com.cn
Thu Oct 27 18:49:15 CEST 2011


Hi everyone:
I run 1D MTD with &REACTION_PATH    (PCV). The input file as follows:

     &REACTION_PATH
       &FRAME
         COORD_FILE_NAME a.xyz
       &END
       &FRAME
         COORD_FILE_NAME b.xyz
       &END
       SUBSET_TYPE LIST
       ATOMS 2 3 4 5 6 7 8
       ALIGN_FRAMES  T
#       DISTANCES_RMSD T
       LAMBDA 5.0
       RANGE 0.01 10.0
       RMSD T
       STEP_SIZE 0.01
    &END REACTION_PATH

I don't know whether it is correct or not. Could anyone tell me?
Still, there is another question, in 1D-metadynamics how can I get the
two function s(R) and z(R) as listed (1-2) in J. Chem. Phys. 125.
054103 (2007)

Thank you in advance and looking forward your reply.


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