MTD CV: &REACTION_PATH
Ross, Sun
sunshou... at yahoo.com.cn
Thu Oct 27 16:49:15 UTC 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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